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CHEMDIV-ZINC06750776

 MMsINC code: MMs01013582
Type: Neutral
Formula: C21H29N3O3
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCC(=O)NC3CCCCC3)C2)=CC=C1
InChI:   InChI=1/C21H29N3O3/c25-19(22-17-5-2-1-3-6-17)9-10-20(26)23-12-15-11-16(14-23)18-7-4-8-21(27)24(18)13-15/h4,7-8,15-17H,1-3,5-6,9-14H2,(H,22,25)/t15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.481 g/mol  logS: -2.68954  SlogP: 1.9761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769596  Sterimol/B1: 2.25069  Sterimol/B2: 3.80524  Sterimol/B3: 4.7631
  Sterimol/B4: 7.41816  Sterimol/L: 17.0869 
 
 Surface and Volume Properties
  Accessible surface: 626.477  Positive charged surface: 469.717  Negative charged surface: 156.76  Volume: 362
  Hydrophobic surface: 527.476  Hydrophilic surface: 99.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.