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COMGENEX-ZINC06723998

 MMsINC code: MMs01194740
Type: Ionized
Formula: C24H35N4O2+
SMILES:   O1CC[NH+](CC1)CCN(C(=O)C1CC1)Cc1nccn1Cc1c(cc(cc1C)C)C
InChI:   InChI=1/C24H34N4O2/c1-18-14-19(2)22(20(3)15-18)16-27-7-6-25-23(27)17-28(24(29)21-4-5-21)9-8-26-10-12-30-13-11-26/h6-7,14-15,21H,4-5,8-13,16-17H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.57 g/mol  logS: -3.41857  SlogP: 2.04316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916067  Sterimol/B1: 4.0436  Sterimol/B2: 4.48658  Sterimol/B3: 4.59849
  Sterimol/B4: 9.14943  Sterimol/L: 16.5551 
 
 Surface and Volume Properties
  Accessible surface: 715.562  Positive charged surface: 542.716  Negative charged surface: 172.846  Volume: 437.125
  Hydrophobic surface: 603.16  Hydrophilic surface: 112.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01194739
COMGENEX-ZINC06723998