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COMGENEX-ZINC04380776

 MMsINC code: MMs01135420
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C(N(CCc1ccccc1)CCC(=O)NCC[NH+]1CCCC1)c1nccnc1
InChI:   InChI=1/C22H29N5O2/c28-21(25-12-17-26-13-4-5-14-26)9-16-27(15-8-19-6-2-1-3-7-19)22(29)20-18-23-10-11-24-20/h1-3,6-7,10-11,18H,4-5,8-9,12-17H2,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -1.3714  SlogP: 0.34647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450081  Sterimol/B1: 2.9711  Sterimol/B2: 3.81484  Sterimol/B3: 3.92093
  Sterimol/B4: 10.8762  Sterimol/L: 19.7768 
 
 Surface and Volume Properties
  Accessible surface: 726.868  Positive charged surface: 558.807  Negative charged surface: 168.061  Volume: 407
  Hydrophobic surface: 608.331  Hydrophilic surface: 118.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01135419
COMGENEX-ZINC04380776