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CHEMBRIDGE-ZINC02770611

 MMsINC code: MMs00716118
Type: Ionized
Formula: C28H32N3O3+
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)N1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cc
cc3
InChI:   InChI=1/C28H31N3O3/c1-4-31-26-8-6-5-7-24(26)25-15-20(9-10-27(25)31)19-29-11-13-30(14-12-29)28(32)21-16-22(33-2)18-23(17-21)34-3/h5-10,15-18H,4,11-14,19H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.582 g/mol  logS: -5.67382  SlogP: 3.9053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131034  Sterimol/B1: 2.8353  Sterimol/B2: 5.4673  Sterimol/B3: 6.79606
  Sterimol/B4: 7.26181  Sterimol/L: 18.1003 
 
 Surface and Volume Properties
  Accessible surface: 793.379  Positive charged surface: 577.286  Negative charged surface: 205.49  Volume: 466.625
  Hydrophobic surface: 700.914  Hydrophilic surface: 92.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00716117
CHEMBRIDGE-ZINC02770611