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IFLAB-ZINC04062817

 MMsINC code: MMs02011432
Type: Ionized
Formula: C22H30N5O2+
SMILES:   O=C(NCc1ccccc1)C(=O)NCC(N1CC[NH+](CC1)CC)c1cccnc1
InChI:   InChI=1/C22H29N5O2/c1-2-26-11-13-27(14-12-26)20(19-9-6-10-23-16-19)17-25-22(29)21(28)24-15-18-7-4-3-5-8-18/h3-10,16,20H,2,11-15,17H2,1H3,(H,24,28)(H,25,29)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -2.46078  SlogP: 0.1376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082146  Sterimol/B1: 2.56311  Sterimol/B2: 3.32235  Sterimol/B3: 4.92644
  Sterimol/B4: 10.7607  Sterimol/L: 18.4069 
 
 Surface and Volume Properties
  Accessible surface: 720.025  Positive charged surface: 518.653  Negative charged surface: 201.373  Volume: 406.25
  Hydrophobic surface: 562.074  Hydrophilic surface: 157.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02011431
IFLAB-ZINC04062817