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CHEMDIV-ZINC05004206

 MMsINC code: MMs00977679
Type: Neutral
Formula: C21H26N4O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)NCCCN1CCC(CC1)C)cccc2
InChI:   InChI=1/C21H26N4O3/c1-15-7-11-24(12-8-15)10-4-9-22-19(26)14-25-20-16-5-2-3-6-18(16)28-21(27)17(20)13-23-25/h2-3,5-6,13,15H,4,7-12,14H2,1H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=78.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -4.53201  SlogP: 2.5873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368387  Sterimol/B1: 2.99706  Sterimol/B2: 4.28086  Sterimol/B3: 5.15865
  Sterimol/B4: 5.89936  Sterimol/L: 20.2436 
 
 Surface and Volume Properties
  Accessible surface: 674.326  Positive charged surface: 481.332  Negative charged surface: 192.994  Volume: 371.5
  Hydrophobic surface: 526.298  Hydrophilic surface: 148.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00977680
CHEMDIV-ZINC05004206