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AURORAFEINCHEMIE-ZINC02093501

 MMsINC code: MMs00449543
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1)CCC[NH+](C)C
InChI:   InChI=1/C25H28N4O2/c1-27(2)13-8-14-28-16-22(30)29-21(25(28)31)15-19-18-11-6-7-12-20(18)26-23(19)24(29)17-9-4-3-5-10-17/h3-7,9-12,21,24,26H,8,13-16H2,1-2H3/p+1/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.1103  SlogP: 1.48287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743169  Sterimol/B1: 3.03142  Sterimol/B2: 4.4583  Sterimol/B3: 5.80236
  Sterimol/B4: 7.76599  Sterimol/L: 19.3833 
 
 Surface and Volume Properties
  Accessible surface: 719.291  Positive charged surface: 498.676  Negative charged surface: 216.079  Volume: 417.5
  Hydrophobic surface: 571.755  Hydrophilic surface: 147.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00449542
AURORAFEINCHEMIE-ZINC02093501