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PUBCHEM-ZINC04157708

 MMsINC code: MMs03094755
Type: Neutral
Formula: C23H28N4O2
SMILES:   O1CCN(CC1)CCNC(=O)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C23H28N4O2/c1-18-6-5-10-27-21(17-25-23(18)27)20(19-7-3-2-4-8-19)16-22(28)24-9-11-26-12-14-29-15-13-26/h2-8,10,17,20H,9,11-16H2,1H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -2.70694  SlogP: 2.7411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815186  Sterimol/B1: 2.41156  Sterimol/B2: 3.10565  Sterimol/B3: 5.63237
  Sterimol/B4: 8.87258  Sterimol/L: 20.2206 
 
 Surface and Volume Properties
  Accessible surface: 702.555  Positive charged surface: 512.711  Negative charged surface: 189.844  Volume: 394.125
  Hydrophobic surface: 637.434  Hydrophilic surface: 65.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03094756
PUBCHEM-ZINC04157708