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ENAMINE-ZINC03300911

 MMsINC code: MMs01358527
Type: Ionized
Formula: C21H32N4O+2
SMILES:   O=C(NCC([NH+](C)C)c1ccccc1)NCC([NH+](C)C)c1ccccc1
InChI:   InChI=1/C21H30N4O/c1-24(2)19(17-11-7-5-8-12-17)15-22-21(26)23-16-20(25(3)4)18-13-9-6-10-14-18/h5-14,19-20H,15-16H2,1-4H3,(H2,22,23,26)/p+2/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -2.88713  SlogP: 0.2482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0677969  Sterimol/B1: 2.01577  Sterimol/B2: 3.70345  Sterimol/B3: 5.16017
  Sterimol/B4: 6.44656  Sterimol/L: 20.1005 
 
 Surface and Volume Properties
  Accessible surface: 664.305  Positive charged surface: 503.465  Negative charged surface: 160.84  Volume: 389.25
  Hydrophobic surface: 535.621  Hydrophilic surface: 128.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs01358526
ENAMINE-ZINC03300911