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CHEMDIV-ZINC02457413

 MMsINC code: MMs00876375
Type: Neutral
Formula: C21H29N3O2
SMILES:   O=C(N(C(CC)(C(=O)NC1CCCC1)C)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H29N3O2/c1-4-21(2,20(26)23-16-9-5-6-10-16)24(3)19(25)13-15-14-22-18-12-8-7-11-17(15)18/h7-8,11-12,14,16,22H,4-6,9-10,13H2,1-3H3,(H,23,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.482 g/mol  logS: -3.76107  SlogP: 3.39627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088483  Sterimol/B1: 2.4561  Sterimol/B2: 3.38482  Sterimol/B3: 4.87018
  Sterimol/B4: 7.84985  Sterimol/L: 17.8545 
 
 Surface and Volume Properties
  Accessible surface: 625.081  Positive charged surface: 417.77  Negative charged surface: 204.132  Volume: 366.125
  Hydrophobic surface: 518.565  Hydrophilic surface: 106.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.