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NIH-ZINC04003901

 MMsINC code: MMs02526653
Type: Neutral
Formula: C26H29FN6O2
SMILES:   Fc1ccccc1N1CCN(CC1)Cc1nc2N(C)C(=O)NC(=O)c2n1CCCc1ccccc1
InChI:   InChI=1/C26H29FN6O2/c1-30-24-23(25(34)29-26(30)35)33(13-7-10-19-8-3-2-4-9-19)22(28-24)18-31-14-16-32(17-15-31)21-12-6-5-11-20(21)27/h2-6,8-9,11-12H,7,10,13-18H2,1H3,(H,29,34,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.556 g/mol  logS: -4.6943  SlogP: 3.80957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173522  Sterimol/B1: 2.02846  Sterimol/B2: 2.79747  Sterimol/B3: 5.89581
  Sterimol/B4: 11.2464  Sterimol/L: 16.9421 
 
 Surface and Volume Properties
  Accessible surface: 738.453  Positive charged surface: 494.747  Negative charged surface: 243.706  Volume: 451.625
  Hydrophobic surface: 597.265  Hydrophilic surface: 141.188
 
 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: 0
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Ions/Tautomers related molecules


MMs02526654
NIH-ZINC04003901