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CHEMDIV-ZINC04909645

 MMsINC code: MMs00964059
Type: Ionized
Formula: C25H31N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](CC)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N4O2/c1-4-29(5-2)15-14-26-24(30)22-18-11-6-7-12-19(18)25(31)28(3)23(22)20-16-27-21-13-9-8-10-17(20)21/h6-13,16,22-23,27H,4-5,14-15H2,1-3H3,(H,26,30)/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.24174  SlogP: 2.2148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161168  Sterimol/B1: 3.04222  Sterimol/B2: 4.01249  Sterimol/B3: 5.21194
  Sterimol/B4: 10.6839  Sterimol/L: 16.8819 
 
 Surface and Volume Properties
  Accessible surface: 724.758  Positive charged surface: 495.192  Negative charged surface: 227.14  Volume: 429.625
  Hydrophobic surface: 580.226  Hydrophilic surface: 144.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00964058
CHEMDIV-ZINC04909645