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ENAMINE-ZINC03249722

 MMsINC code: MMs01329943
Type: Ionized
Formula: C27H32N3O2+
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NCC[NH+](C)C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31N3O2/c1-30(2)19-18-28-26(31)24(20-21-12-6-3-7-13-21)29-27(32)25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,18-20H2,1-2H3,(H,28,31)(H,29,32)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.572 g/mol  logS: -5.11038  SlogP: 1.80667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107882  Sterimol/B1: 3.81427  Sterimol/B2: 5.21115  Sterimol/B3: 6.82026
  Sterimol/B4: 7.31729  Sterimol/L: 18.2695 
 
 Surface and Volume Properties
  Accessible surface: 761.389  Positive charged surface: 528.092  Negative charged surface: 233.297  Volume: 454
  Hydrophobic surface: 641.452  Hydrophilic surface: 119.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01329942
ENAMINE-ZINC03249722