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CHEMDIV-ZINC04668636

 MMsINC code: MMs00940699
Type: Neutral
Formula: C24H29N3O2
SMILES:   O(C)c1ccc(cc1-n1c2c(nc1)cc(cc2)C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C24H29N3O2/c1-15-8-11-23(29-4)22(12-15)27-14-25-20-13-18(9-10-21(20)27)24(28)26-19-7-5-6-16(2)17(19)3/h8-14,16-17,19H,5-7H2,1-4H3,(H,26,28)/t16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.515 g/mol  logS: -6.38101  SlogP: 4.89702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907304  Sterimol/B1: 2.14397  Sterimol/B2: 4.05151  Sterimol/B3: 5.52408
  Sterimol/B4: 6.63844  Sterimol/L: 19.2481 
 
 Surface and Volume Properties
  Accessible surface: 693.554  Positive charged surface: 479.316  Negative charged surface: 214.239  Volume: 398.125
  Hydrophobic surface: 595.535  Hydrophilic surface: 98.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.