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ENAMINE-ZINC06590317

 MMsINC code: MMs01681501
Type: Neutral
Formula: C19H24N5O3+
SMILES:   O(C(=O)c1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)c(cc1)C)C
InChI:   InChI=1/C19H23N5O3/c1-14-4-5-15(18(26)27-2)12-16(14)22-17(25)13-23-8-10-24(11-9-23)19-20-6-3-7-21-19/h3-7,12H,8-11,13H2,1-2H3,(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -3.37786  SlogP: -0.08478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501994  Sterimol/B1: 2.12237  Sterimol/B2: 3.68162  Sterimol/B3: 4.80666
  Sterimol/B4: 9.02981  Sterimol/L: 20.6422 
 
 Surface and Volume Properties
  Accessible surface: 668.526  Positive charged surface: 522.409  Negative charged surface: 146.117  Volume: 361.375
  Hydrophobic surface: 541.884  Hydrophilic surface: 126.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs01681502
ENAMINE-ZINC06590317