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CHEMDIV-ZINC04571509

 MMsINC code: MMs00938095
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCCC1)C)c1ccc(cc1)C)c1ncccc1
InChI:   InChI=1/C24H31N3O2/c1-4-24(3,23(29)26-19-10-6-5-7-11-19)27(20-15-13-18(2)14-16-20)22(28)21-12-8-9-17-25-21/h8-9,12-17,19H,4-7,10-11H2,1-3H3,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=780.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -5.11748  SlogP: 4.65442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193278  Sterimol/B1: 2.74435  Sterimol/B2: 4.09156  Sterimol/B3: 5.64475
  Sterimol/B4: 6.55559  Sterimol/L: 16.1085 
 
 Surface and Volume Properties
  Accessible surface: 604.626  Positive charged surface: 400.283  Negative charged surface: 204.343  Volume: 381.875
  Hydrophobic surface: 540.536  Hydrophilic surface: 64.09
 
 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.