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CHEMDIV-ZINC04909956

 MMsINC code: MMs00964157
Type: Neutral
Formula: C25H32N4O2
SMILES:   O(C)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NCCN(CCCC)CC)cc1
InChI:   InChI=1/C25H32N4O2/c1-4-6-16-29(5-2)17-15-26-25(30)22-18-24(28-23-10-8-7-9-21(22)23)27-19-11-13-20(31-3)14-12-19/h7-14,18H,4-6,15-17H2,1-3H3,(H,26,30)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -5.37081  SlogP: 4.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481732  Sterimol/B1: 2.43334  Sterimol/B2: 6.08815  Sterimol/B3: 6.1399
  Sterimol/B4: 6.23396  Sterimol/L: 23.0781 
 
 Surface and Volume Properties
  Accessible surface: 786.439  Positive charged surface: 554.436  Negative charged surface: 226.826  Volume: 433.875
  Hydrophobic surface: 659.623  Hydrophilic surface: 126.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs00964158
CHEMDIV-ZINC04909956