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COMGENEX-ZINC06771550

 MMsINC code: MMs01204497
Type: Neutral
Formula: C24H29N3O2
SMILES:   o1c(ccc1C(=O)NCC(C)C)CN1CCn2c(ccc2)C1c1cc(ccc1)C
InChI:   InChI=1/C24H29N3O2/c1-17(2)15-25-24(28)22-10-9-20(29-22)16-27-13-12-26-11-5-8-21(26)23(27)19-7-4-6-18(3)14-19/h4-11,14,17,23H,12-13,15-16H2,1-3H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -4.68641  SlogP: 5.00882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14655  Sterimol/B1: 2.42289  Sterimol/B2: 2.6528  Sterimol/B3: 6.3843
  Sterimol/B4: 9.83422  Sterimol/L: 16.5993 
 
 Surface and Volume Properties
  Accessible surface: 706.836  Positive charged surface: 468.51  Negative charged surface: 238.327  Volume: 402.125
  Hydrophobic surface: 589.66  Hydrophilic surface: 117.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01204498
COMGENEX-ZINC06771550