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IFLAB-ZINC04062339

 MMsINC code: MMs02011151
Type: Ionized
Formula: C23H27N4O3+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)CCNC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H26N4O3/c1-30-18-8-6-17(7-9-18)27-14-12-26(13-15-27)11-10-24-23(29)22(28)20-16-25-21-5-3-2-4-19(20)21/h2-9,16,25H,10-15H2,1H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -3.94673  SlogP: 0.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255603  Sterimol/B1: 2.91873  Sterimol/B2: 3.2365  Sterimol/B3: 4.24266
  Sterimol/B4: 6.16943  Sterimol/L: 24.4164 
 
 Surface and Volume Properties
  Accessible surface: 725.619  Positive charged surface: 510.181  Negative charged surface: 209.358  Volume: 403.5
  Hydrophobic surface: 562.676  Hydrophilic surface: 162.943
 
 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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Parent related molecule:


MMs02011150
IFLAB-ZINC04062339