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CHEMDIV-ZINC04910649

 MMsINC code: MMs00964433
Type: Neutral
Formula: C25H29N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCC(CC2)C)cc1
InChI:   InChI=1/C25H29N3O2/c1-3-30-20-14-12-18(13-15-20)26-24-16-22(21-6-4-5-7-23(21)28-24)25(29)27-19-10-8-17(2)9-11-19/h4-7,12-17,19H,3,8-11H2,1-2H3,(H,26,28)(H,27,29)/t17-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -6.41508  SlogP: 5.6856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344264  Sterimol/B1: 3.62958  Sterimol/B2: 4.1928  Sterimol/B3: 4.34428
  Sterimol/B4: 9.13497  Sterimol/L: 19.3355 
 
 Surface and Volume Properties
  Accessible surface: 714.398  Positive charged surface: 482.018  Negative charged surface: 227.543  Volume: 408
  Hydrophobic surface: 608.331  Hydrophilic surface: 106.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.