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ANALYTICONDISCOVERY-ZINC08298232

 MMsINC code: MMs00040238
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(NCc1ccccc1)C1C2CC(N(C1)CC2)Cn1nnc(c1)-c1ccccc1
InChI:   InChI=1/C24H27N5O/c30-24(25-14-18-7-3-1-4-8-18)22-16-28-12-11-20(22)13-21(28)15-29-17-23(26-27-29)19-9-5-2-6-10-19/h1-10,17,20-22H,11-16H2,(H,25,30)/t20-,21+,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -4.00276  SlogP: 3.5047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10043  Sterimol/B1: 2.49035  Sterimol/B2: 3.63201  Sterimol/B3: 4.51277
  Sterimol/B4: 12.0753  Sterimol/L: 16.1976 
 
 Surface and Volume Properties
  Accessible surface: 690.47  Positive charged surface: 428.233  Negative charged surface: 262.237  Volume: 398
  Hydrophobic surface: 604.228  Hydrophilic surface: 86.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040239
ANALYTICONDISCOVERY-ZINC08298232