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COMGENEX-ZINC04719968

 MMsINC code: MMs01155228
Type: Neutral
Formula: C23H35N5O2
SMILES:   O=C1NC(=Nc2c1cccc2)C(N(CCCCCCN)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C23H35N5O2/c1-17(21-26-20-14-8-7-13-19(20)22(29)27-21)28(16-10-3-2-9-15-24)23(30)25-18-11-5-4-6-12-18/h7-8,13-14,17-18H,2-6,9-12,15-16,24H2,1H3,(H,25,30)(H,26,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -4.39604  SlogP: 3.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104329  Sterimol/B1: 2.21248  Sterimol/B2: 4.93698  Sterimol/B3: 6.73026
  Sterimol/B4: 7.29261  Sterimol/L: 19.2964 
 
 Surface and Volume Properties
  Accessible surface: 715.518  Positive charged surface: 531.473  Negative charged surface: 184.045  Volume: 421.75
  Hydrophobic surface: 542.146  Hydrophilic surface: 173.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01155229
COMGENEX-ZINC04719968