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CHEMDIV-ZINC04961912

 MMsINC code: MMs00974768
Type: Neutral
Formula: C24H28N4O2
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCN(C)C)cc2N1CC(CCC1)C
InChI:   InChI=1/C24H28N4O2/c1-15-7-6-11-28(14-15)19-13-18(25-10-12-27(2)3)20-21-22(19)26-30-24(21)17-9-5-4-8-16(17)23(20)29/h4-5,8-9,13,15,25H,6-7,10-12,14H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=200.812 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: 0.0831995  Sterimol/B1: 2.42739  Sterimol/B2: 2.83863  Sterimol/B3: 6.08027
  Sterimol/B4: 10.8436  Sterimol/L: 16.1582 
 
 Surface and Volume Properties
  Accessible surface: 690.04  Positive charged surface: 511.597  Negative charged surface: 173.434  Volume: 398.25
  Hydrophobic surface: 587.751  Hydrophilic surface: 102.289
 
 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


MMs00974769
CHEMDIV-ZINC04961912