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PUBCHEM-ZINC06282277

 MMsINC code: MMs03657953
Type: Ionized
Formula: C29H32N7O3+
SMILES:   O(C)c1ccc(cc1)C[NH+](C(c1cc2c(nc1O)cc(cc2)C)c1nnnn1CCOC)Cc1c
ccnc1
InChI:   InChI=1/C29H31N7O3/c1-20-6-9-23-16-25(29(37)31-26(23)15-20)27(28-32-33-34-36(28)13-14-38-2)35(19-22-5-4-12-30-17-22)18-21-7-10-24(39-3)11-8-21/h4-12,15-17,27H,13-14,18-19H2,1-3H3,(H,31,37)/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.621 g/mol  logS: -4.1587  SlogP: 3.55472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298694  Sterimol/B1: 3.96569  Sterimol/B2: 5.93356  Sterimol/B3: 7.44155
  Sterimol/B4: 9.63384  Sterimol/L: 17.2103 
 
 Surface and Volume Properties
  Accessible surface: 820.126  Positive charged surface: 562.009  Negative charged surface: 230.715  Volume: 514
  Hydrophobic surface: 688.458  Hydrophilic surface: 131.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03657952
PUBCHEM-ZINC06282277