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PEAKDALE-ZINC04229402

 MMsINC code: MMs02615828
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C(N(C1CC1)C1CCN(CC1)Cc1ccccc1)CCC(=O)NCc1ccncc1
InChI:   InChI=1/C25H32N4O2/c30-24(27-18-20-10-14-26-15-11-20)8-9-25(31)29(22-6-7-22)23-12-16-28(17-13-23)19-21-4-2-1-3-5-21/h1-5,10-11,14-15,22-23H,6-9,12-13,16-19H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -2.87384  SlogP: 3.6664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066738  Sterimol/B1: 2.41637  Sterimol/B2: 3.12957  Sterimol/B3: 5.36309
  Sterimol/B4: 11.5459  Sterimol/L: 18.8712 
 
 Surface and Volume Properties
  Accessible surface: 759.105  Positive charged surface: 548.779  Negative charged surface: 210.326  Volume: 428.75
  Hydrophobic surface: 632.012  Hydrophilic surface: 127.093
 
 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


MMs02615829
PEAKDALE-ZINC04229402