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CHEMDIV-ZINC04910527

 MMsINC code: MMs00964380
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H28N4O2/c1-2-18-7-9-19(10-8-18)26-23-17-21(20-5-3-4-6-22(20)27-23)24(29)25-11-12-28-13-15-30-16-14-28/h3-10,17H,2,11-16H2,1H3,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.20525  SlogP: 2.18567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308574  Sterimol/B1: 2.37949  Sterimol/B2: 2.81833  Sterimol/B3: 4.85467
  Sterimol/B4: 9.53114  Sterimol/L: 21.5585 
 
 Surface and Volume Properties
  Accessible surface: 737.178  Positive charged surface: 524.292  Negative charged surface: 208.667  Volume: 412.125
  Hydrophobic surface: 601.734  Hydrophilic surface: 135.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00964379
CHEMDIV-ZINC04910527