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CHEMDIV-ZINC03895870

 MMsINC code: MMs00917639
Type: Neutral
Formula: C20H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1ncc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C20H31N3O2/c1-13(2)11-17(20(25)23-18-10-7-15(4)12-21-18)22-19(24)16-8-5-14(3)6-9-16/h7,10,12-14,16-17H,5-6,8-9,11H2,1-4H3,(H,22,24)(H,21,23,25)/t14-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.487 g/mol  logS: -4.90229  SlogP: 3.68572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905933  Sterimol/B1: 3.37122  Sterimol/B2: 3.6845  Sterimol/B3: 4.27907
  Sterimol/B4: 8.44404  Sterimol/L: 16.9876 
 
 Surface and Volume Properties
  Accessible surface: 647.745  Positive charged surface: 474.973  Negative charged surface: 172.772  Volume: 360.125
  Hydrophobic surface: 536.216  Hydrophilic surface: 111.529
 
 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.