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NCID-ZINC05582531

 MMsINC code: MMs02478207
Type: Ionized
Formula: C27H30ClN4O3+
SMILES:   ClCC1c2c3c(cccc3)c(N)cc2N(C1)C(=O)c1[nH]c2cc(OCC[NH+](C)C)c(
OC)cc2c1
InChI:   InChI=1/C27H29ClN4O3/c1-31(2)8-9-35-25-13-21-16(11-24(25)34-3)10-22(30-21)27(33)32-15-17(14-28)26-19-7-5-4-6-18(19)20(29)12-23(26)32/h4-7,10-13,17,30H,8-9,14-15,29H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.015 g/mol  logS: -6.08843  SlogP: 3.418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358285  Sterimol/B1: 3.12045  Sterimol/B2: 3.95147  Sterimol/B3: 5.02189
  Sterimol/B4: 6.23468  Sterimol/L: 22.1903 
 
 Surface and Volume Properties
  Accessible surface: 779.639  Positive charged surface: 526.409  Negative charged surface: 237.774  Volume: 472.625
  Hydrophobic surface: 560.151  Hydrophilic surface: 219.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02478206
NCID-ZINC05582531