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CHEMDIV-ZINC04712500

 MMsINC code: MMs00943519
Type: Ionized
Formula: C24H31ClN3O2+
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCC[NH+](Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H30ClN3O2/c1-18(2)27(16-19-8-4-3-5-9-19)15-14-26-24(30)22-12-13-23(29)28(22)17-20-10-6-7-11-21(20)25/h3-11,18,22H,12-17H2,1-2H3,(H,26,30)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.984 g/mol  logS: -4.86023  SlogP: 2.9735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873423  Sterimol/B1: 2.31933  Sterimol/B2: 3.31122  Sterimol/B3: 5.83332
  Sterimol/B4: 9.01232  Sterimol/L: 16.4522 
 
 Surface and Volume Properties
  Accessible surface: 724.503  Positive charged surface: 443.149  Negative charged surface: 281.354  Volume: 434
  Hydrophobic surface: 621.461  Hydrophilic surface: 103.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs00943518
CHEMDIV-ZINC04712500