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CHEMBLOCK-ZINC04723386

 MMsINC code: MMs00573985
Type: Ionized
Formula: C25H30N3O3+
SMILES:   O(C)c1ccc(cc1)CN1C(=O)C(N2CC[NH+](CC2)C\C=C\c2ccccc2)CC1=O
InChI:   InChI=1/C25H29N3O3/c1-31-22-11-9-21(10-12-22)19-28-24(29)18-23(25(28)30)27-16-14-26(15-17-27)13-5-8-20-6-3-2-4-7-20/h2-12,23H,13-19H2,1H3/p+1/b8-5+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -4.08742  SlogP: 1.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096546  Sterimol/B1: 2.24727  Sterimol/B2: 3.628  Sterimol/B3: 4.24038
  Sterimol/B4: 11.5293  Sterimol/L: 16.2432 
 
 Surface and Volume Properties
  Accessible surface: 697.749  Positive charged surface: 494.015  Negative charged surface: 203.734  Volume: 426.5
  Hydrophobic surface: 588.628  Hydrophilic surface: 109.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00573984
CHEMBLOCK-ZINC04723386