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NCID-ZINC01709023

 MMsINC code: MMs02336701
Type: Neutral
Formula: C24H24N2O
SMILES:   O=C1C(CCCC1C)C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H24N2O/c1-15-7-6-10-18(24(15)27)23(19-13-25-21-11-4-2-8-16(19)21)20-14-26-22-12-5-3-9-17(20)22/h2-5,8-9,11-15,18,23,25-26H,6-7,10H2,1H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.469 g/mol  logS: -4.88129  SlogP: 5.7864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294254  Sterimol/B1: 3.07509  Sterimol/B2: 3.60207  Sterimol/B3: 4.97289
  Sterimol/B4: 10.0437  Sterimol/L: 13.3291 
 
 Surface and Volume Properties
  Accessible surface: 597.041  Positive charged surface: 367.304  Negative charged surface: 224.361  Volume: 361
  Hydrophobic surface: 489.606  Hydrophilic surface: 107.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.