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CHEMDIV-ZINC03625921

 MMsINC code: MMs00911885
Type: Neutral
Formula: C20H29N3O3
SMILES:   O=C(NCC(=O)N(C(CC)(C(=O)NC1CCCC1)C)C)c1ccccc1
InChI:   InChI=1/C20H29N3O3/c1-4-20(2,19(26)22-16-12-8-9-13-16)23(3)17(24)14-21-18(25)15-10-6-5-7-11-15/h5-7,10-11,16H,4,8-9,12-14H2,1-3H3,(H,21,25)(H,22,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.47 g/mol  logS: -3.58227  SlogP: 2.1023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729012  Sterimol/B1: 2.03764  Sterimol/B2: 2.5355  Sterimol/B3: 5.79692
  Sterimol/B4: 7.45064  Sterimol/L: 18.7614 
 
 Surface and Volume Properties
  Accessible surface: 633.57  Positive charged surface: 415.136  Negative charged surface: 218.434  Volume: 362.5
  Hydrophobic surface: 514.574  Hydrophilic surface: 118.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.