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PUBCHEM-ZINC05116642

 MMsINC code: MMs03204362
Type: Neutral
Formula: C21H28N6O3
SMILES:   O=C1N(C)C(=O)N(c2ncn(c12)CC(O)C(N1CCNCC1)Cc1ccccc1)C
InChI:   InChI=1/C21H28N6O3/c1-24-19-18(20(29)25(2)21(24)30)27(14-23-19)13-17(28)16(26-10-8-22-9-11-26)12-15-6-4-3-5-7-15/h3-7,14,16-17,22,28H,8-13H2,1-2H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -2.12883  SlogP: 0.66867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891011  Sterimol/B1: 3.2087  Sterimol/B2: 3.38534  Sterimol/B3: 4.76422
  Sterimol/B4: 7.10195  Sterimol/L: 18.08 
 
 Surface and Volume Properties
  Accessible surface: 643.625  Positive charged surface: 502.109  Negative charged surface: 141.516  Volume: 390
  Hydrophobic surface: 509.127  Hydrophilic surface: 134.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03204363
PUBCHEM-ZINC05116642