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CHEMDIV-ZINC06737862

 MMsINC code: MMs01006125
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCN1CC(CCC1)C)cc2N(C)C
InChI:   InChI=1/C24H28N4O2/c1-15-7-6-11-28(14-15)12-10-25-18-13-19(27(2)3)22-21-20(18)23(29)16-8-4-5-9-17(16)24(21)30-26-22/h4-5,8-9,13,15,25H,6-7,10-12,14H2,1-3H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=198.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.27808  SlogP: 4.249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384388  Sterimol/B1: 2.99257  Sterimol/B2: 4.19249  Sterimol/B3: 4.26888
  Sterimol/B4: 8.94081  Sterimol/L: 18.9831 
 
 Surface and Volume Properties
  Accessible surface: 683.134  Positive charged surface: 503.757  Negative charged surface: 174.41  Volume: 397.625
  Hydrophobic surface: 590.678  Hydrophilic surface: 92.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs01006126
CHEMDIV-ZINC06737862