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CHEMBLOCK-ZINC00716685

 MMsINC code: MMs00507873
Type: Ionized
Formula: C23H26N3O3+
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCN2CC[NH2+]CC2)C1=O)c1ccccc1
InChI:   InChI=1/C23H25N3O3/c27-21(18-9-5-2-6-10-18)19-20(17-7-3-1-4-8-17)26(23(29)22(19)28)16-15-25-13-11-24-12-14-25/h1-10,20,24,27H,11-16H2/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -3.65188  SlogP: 1.0828  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166265  Sterimol/B1: 2.67764  Sterimol/B2: 3.09576  Sterimol/B3: 7.61796
  Sterimol/B4: 8.49328  Sterimol/L: 16.5525 
 
 Surface and Volume Properties
  Accessible surface: 657.944  Positive charged surface: 464.507  Negative charged surface: 193.438  Volume: 390.75
  Hydrophobic surface: 485.754  Hydrophilic surface: 172.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00507866
CHEMBLOCK-ZINC00716685