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ENAMINE-ZINC03252780

 MMsINC code: MMs01331707
Type: Neutral
Formula: C24H29N5O4
SMILES:   O=C1N(CC(=O)Nc2cc(ccc2C)C)C(=O)N(CCOC)C(N)=C1NCc1ccccc1
InChI:   InChI=1/C24H29N5O4/c1-16-9-10-17(2)19(13-16)27-20(30)15-29-23(31)21(26-14-18-7-5-4-6-8-18)22(25)28(24(29)32)11-12-33-3/h4-10,13,26H,11-12,14-15,25H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.527 g/mol  logS: -4.62104  SlogP: 2.33654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153637  Sterimol/B1: 2.02087  Sterimol/B2: 6.0171  Sterimol/B3: 7.69443
  Sterimol/B4: 9.0438  Sterimol/L: 17.5761 
 
 Surface and Volume Properties
  Accessible surface: 780.555  Positive charged surface: 547.427  Negative charged surface: 233.127  Volume: 433.125
  Hydrophobic surface: 654.166  Hydrophilic surface: 126.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.