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ENAMINE-ZINC05696286

 MMsINC code: MMs01635052
Type: Neutral
Formula: C21H29N4O3+
SMILES:   O=C1N(CC(O)c2ccccc2)C(=O)N(c2[nH+]cn(c12)CC(C)C)CC(C)C
InChI:   InChI=1/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -3.6908  SlogP: 3.0919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938939  Sterimol/B1: 2.46421  Sterimol/B2: 3.69435  Sterimol/B3: 4.87032
  Sterimol/B4: 10.1143  Sterimol/L: 16.1298 
 
 Surface and Volume Properties
  Accessible surface: 656.719  Positive charged surface: 463.792  Negative charged surface: 192.928  Volume: 388.625
  Hydrophobic surface: 483.136  Hydrophilic surface: 173.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01635053
ENAMINE-ZINC05696286