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CHEMDIV-ZINC04961755

 MMsINC code: MMs00974607
Type: Neutral
Formula: C21H28N4O3
SMILES:   O1c2c(cc(cc2)C)-c2n(ncc2C1=O)CC(=O)NCCN(CCCC)CC
InChI:   InChI=1/C21H28N4O3/c1-4-6-10-24(5-2)11-9-22-19(26)14-25-20-16-12-15(3)7-8-18(16)28-21(27)17(20)13-23-25/h7-8,12-13H,4-6,9-11,14H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.9062  SlogP: 2.89572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103178  Sterimol/B1: 2.72286  Sterimol/B2: 2.79115  Sterimol/B3: 6.25059
  Sterimol/B4: 7.80491  Sterimol/L: 17.0827 
 
 Surface and Volume Properties
  Accessible surface: 704.521  Positive charged surface: 489.241  Negative charged surface: 215.28  Volume: 383.75
  Hydrophobic surface: 536.389  Hydrophilic surface: 168.132
 
 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


MMs00974608
CHEMDIV-ZINC04961755