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CHEMDIV-ZINC04909764

 MMsINC code: MMs00964094
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)N1CC[NH+](CC1)CC)c1c2c([nH]c1)ccc
c2
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/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -3.95738  SlogP: 1.9209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200301  Sterimol/B1: 3.63421  Sterimol/B2: 5.68562  Sterimol/B3: 5.97986
  Sterimol/B4: 7.54199  Sterimol/L: 15.5355 
 
 Surface and Volume Properties
  Accessible surface: 680.733  Positive charged surface: 470.899  Negative charged surface: 209.259  Volume: 417.125
  Hydrophobic surface: 540.379  Hydrophilic surface: 140.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00964093
CHEMDIV-ZINC04909764