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ENAMINE-ZINC06049225

 MMsINC code: MMs01651008
Type: Neutral
Formula: C21H26N4O3
SMILES:   O=C1N(CC(=O)N2CC(CC(C2)C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H26N4O3/c1-13-7-14(2)11-24(10-13)19(26)12-25-20(27)18(23-21(25)28)8-15-9-22-17-6-4-3-5-16(15)17/h3-6,9,13-14,18,22H,7-8,10-12H2,1-2H3,(H,23,28)/t13-,14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.37803  SlogP: 2.13527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714115  Sterimol/B1: 2.32462  Sterimol/B2: 3.64431  Sterimol/B3: 4.72645
  Sterimol/B4: 6.68088  Sterimol/L: 18.1568 
 
 Surface and Volume Properties
  Accessible surface: 637.66  Positive charged surface: 416.255  Negative charged surface: 218.094  Volume: 369.5
  Hydrophobic surface: 442.891  Hydrophilic surface: 194.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.