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CHEMDIV-ZINC06737850

 MMsINC code: MMs01006104
Type: Neutral
Formula: C25H30N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCN(C)C)cc2N1CC(CC(C1)C)C
InChI:   InChI=1/C25H30N4O2/c1-15-11-16(2)14-29(13-15)20-12-19(26-9-10-28(3)4)21-22-23(20)27-31-25(22)18-8-6-5-7-17(18)24(21)30/h5-8,12,15-16,26H,9-11,13-14H2,1-4H3/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=209.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.47985  SlogP: 4.495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909336  Sterimol/B1: 1.969  Sterimol/B2: 2.53879  Sterimol/B3: 5.96273
  Sterimol/B4: 12.3278  Sterimol/L: 16.6723 
 
 Surface and Volume Properties
  Accessible surface: 706.996  Positive charged surface: 521.545  Negative charged surface: 179.801  Volume: 415.125
  Hydrophobic surface: 589.39  Hydrophilic surface: 117.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01006105
CHEMDIV-ZINC06737850