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NIH-ZINC06529835

 MMsINC code: MMs02538727
Type: Neutral
Formula: C25H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)CN1CCCCC1C)C
InChI:   InChI=1/C25H29N5O2/c1-17-9-6-7-14-29(17)16-21-26-23-22(24(31)28(3)25(32)27(23)2)30(21)15-19-12-8-11-18-10-4-5-13-20(18)19/h4-5,8,10-13,17H,6-7,9,14-16H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.54 g/mol  logS: -5.11874  SlogP: 4.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122504  Sterimol/B1: 3.63469  Sterimol/B2: 3.98068  Sterimol/B3: 4.85907
  Sterimol/B4: 7.89906  Sterimol/L: 14.8242 
 
 Surface and Volume Properties
  Accessible surface: 638.646  Positive charged surface: 479.097  Negative charged surface: 151.784  Volume: 414.875
  Hydrophobic surface: 553.639  Hydrophilic surface: 85.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs02538728
NIH-ZINC06529835