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PUBCHEM-ZINC05833156

 MMsINC code: MMs03406587
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(=O)C)C(=O)NCCN(C)C
InChI:   InChI=1/C21H28N4O3/c1-16(26)24-20(21(27)22-11-12-25(2)3)13-18-9-10-19(14-23-18)28-15-17-7-5-4-6-8-17/h4-10,14,20H,11-13,15H2,1-3H3,(H,22,27)(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -2.38336  SlogP: 1.65197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339308  Sterimol/B1: 2.22289  Sterimol/B2: 3.50627  Sterimol/B3: 3.59972
  Sterimol/B4: 8.78224  Sterimol/L: 22.6072 
 
 Surface and Volume Properties
  Accessible surface: 719.889  Positive charged surface: 521.053  Negative charged surface: 198.836  Volume: 385
  Hydrophobic surface: 636.399  Hydrophilic surface: 83.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03406588
PUBCHEM-ZINC05833156