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CHEMDIV-ZINC04909764

 MMsINC code: MMs00964093
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CCN(CC1)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H28N4O2/c1-3-28-12-14-29(15-13-28)25(31)22-18-9-4-5-10-19(18)24(30)27(2)23(22)20-16-26-21-11-7-6-8-17(20)21/h4-11,16,22-23,26H,3,12-15H2,1-2H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -3.98177  SlogP: 3.338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22226  Sterimol/B1: 5.15333  Sterimol/B2: 5.64656  Sterimol/B3: 6.05822
  Sterimol/B4: 6.76937  Sterimol/L: 14.7532 
 
 Surface and Volume Properties
  Accessible surface: 666.827  Positive charged surface: 456.2  Negative charged surface: 207.57  Volume: 410.375
  Hydrophobic surface: 563.073  Hydrophilic surface: 103.754
 
 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


MMs00964094
CHEMDIV-ZINC04909764