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ENAMINE-ZINC06510656

 MMsINC code: MMs01667189
Type: Neutral
Formula: C20H28N5O3+
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C[NH+]1CCC(CC1)C)C
InChI:   InChI=1/C20H27N5O3/c1-14-8-10-24(11-9-14)13-16(26)23(2)17-18(21)25(20(28)22-19(17)27)12-15-6-4-3-5-7-15/h3-7,14H,8-13,21H2,1-2H3,(H,22,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -3.39608  SlogP: -0.0942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113374  Sterimol/B1: 3.7313  Sterimol/B2: 4.22005  Sterimol/B3: 4.82391
  Sterimol/B4: 6.37298  Sterimol/L: 17.9917 
 
 Surface and Volume Properties
  Accessible surface: 657.776  Positive charged surface: 474.703  Negative charged surface: 183.072  Volume: 380.125
  Hydrophobic surface: 462.536  Hydrophilic surface: 195.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01667190
ENAMINE-ZINC06510656