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ENAMINE-ZINC00622930

 MMsINC code: MMs01234039
Type: Neutral
Formula: C20H24N5O3+
SMILES:   O=C1N(C)C(=O)N(c2n(CC(=O)c3ccccc3)c([nH+]c12)N1CCCCC1)C
InChI:   InChI=1/C20H23N5O3/c1-22-17-16(18(27)23(2)20(22)28)21-19(24-11-7-4-8-12-24)25(17)13-15(26)14-9-5-3-6-10-14/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -4.04649  SlogP: 2.0836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145795  Sterimol/B1: 2.75499  Sterimol/B2: 3.18118  Sterimol/B3: 5.11932
  Sterimol/B4: 9.37755  Sterimol/L: 15.0753 
 
 Surface and Volume Properties
  Accessible surface: 631.828  Positive charged surface: 457.436  Negative charged surface: 174.392  Volume: 364.125
  Hydrophobic surface: 503.788  Hydrophilic surface: 128.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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


MMs01234040
ENAMINE-ZINC00622930