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PUBCHEM-ZINC04754043

 MMsINC code: MMs03166396
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCC(C)C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H29N3O2/c1-16(2)8-10-24-23(27)14-20(18-6-5-7-19(13-18)28-4)21-15-25-22-12-17(3)9-11-26(21)22/h5-7,9,11-13,15-16,20H,8,10,14H2,1-4H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.44082  SlogP: 4.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796364  Sterimol/B1: 2.57294  Sterimol/B2: 2.99369  Sterimol/B3: 5.63495
  Sterimol/B4: 9.61855  Sterimol/L: 19.5976 
 
 Surface and Volume Properties
  Accessible surface: 707.309  Positive charged surface: 496.588  Negative charged surface: 210.721  Volume: 390.125
  Hydrophobic surface: 599.3  Hydrophilic surface: 108.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.