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NCID-ZINC05807586

 MMsINC code: MMs02497947
Type: Neutral
Formula: C21H26N4O3
SMILES:   O(C)c1cc2c(nc3c(c2NCCCN(CC)CC)c([N+](=O)[O-])ccc3)cc1
InChI:   InChI=1/C21H26N4O3/c1-4-24(5-2)13-7-12-22-21-16-14-15(28-3)10-11-17(16)23-18-8-6-9-19(20(18)21)25(26)27/h6,8-11,14H,4-5,7,12-13H2,1-3H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -5.21125  SlogP: 4.4486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669455  Sterimol/B1: 2.67457  Sterimol/B2: 4.76435  Sterimol/B3: 6.08617
  Sterimol/B4: 8.28312  Sterimol/L: 14.9992 
 
 Surface and Volume Properties
  Accessible surface: 652.71  Positive charged surface: 433.559  Negative charged surface: 210.733  Volume: 372.5
  Hydrophobic surface: 506.332  Hydrophilic surface: 146.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02497948
NCID-ZINC05807586