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IBS-ZINC05266673

 MMsINC code: MMs01935553
Type: Neutral
Formula: C20H29N3O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C20H29N3O2/c1-13(2)18(20(25)22-16-9-5-6-10-16)23-19(24)17-11-14-7-3-4-8-15(14)12-21-17/h3-4,7-8,13,16-18,21H,5-6,9-12H2,1-2H3,(H,22,25)(H,23,24)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -3.34106  SlogP: 2.16687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700133  Sterimol/B1: 2.57427  Sterimol/B2: 3.26539  Sterimol/B3: 4.86607
  Sterimol/B4: 6.68886  Sterimol/L: 19.2244 
 
 Surface and Volume Properties
  Accessible surface: 623.07  Positive charged surface: 436.077  Negative charged surface: 186.993  Volume: 352.125
  Hydrophobic surface: 502  Hydrophilic surface: 121.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.