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COMGENEX-ZINC06690097

 MMsINC code: MMs01185347
Type: Ionized
Formula: C19H25N4O4-
SMILES:   O(CCn1c2c(nc1C1N(CCC1)C(=O)NC(C)C)cc(cc2)C(=O)[O-])C
InChI:   InChI=1/C19H26N4O4/c1-12(2)20-19(26)23-8-4-5-16(23)17-21-14-11-13(18(24)25)6-7-15(14)22(17)9-10-27-3/h6-7,11-12,16H,4-5,8-10H2,1-3H3,(H,20,26)(H,24,25)/p-1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -2.99106  SlogP: 1.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261055  Sterimol/B1: 2.80172  Sterimol/B2: 5.11134  Sterimol/B3: 7.06735
  Sterimol/B4: 9.05828  Sterimol/L: 14.4736 
 
 Surface and Volume Properties
  Accessible surface: 662.982  Positive charged surface: 454.789  Negative charged surface: 208.192  Volume: 359.875
  Hydrophobic surface: 484.464  Hydrophilic surface: 178.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01185346
COMGENEX-ZINC06690097