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COMGENEX-ZINC04717153

 MMsINC code: MMs01154786
Type: Ionized
Formula: C20H30N3O3+
SMILES:   O=C1N(CCCC(OC)=O)C(=Nc2c1cccc2)C([NH2+]CC(C)C)CC
InChI:   InChI=1/C20H29N3O3/c1-5-16(21-13-14(2)3)19-22-17-10-7-6-9-15(17)20(25)23(19)12-8-11-18(24)26-4/h6-7,9-10,14,16,21H,5,8,11-13H2,1-4H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -3.5796  SlogP: 2.1236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.330947  Sterimol/B1: 2.55438  Sterimol/B2: 4.69942  Sterimol/B3: 8.41083
  Sterimol/B4: 8.60434  Sterimol/L: 16.2654 
 
 Surface and Volume Properties
  Accessible surface: 669.524  Positive charged surface: 476.901  Negative charged surface: 192.623  Volume: 374.375
  Hydrophobic surface: 530.854  Hydrophilic surface: 138.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01154785
COMGENEX-ZINC04717153