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ANALYTICONDISCOVERY-ZINC08298228

 MMsINC code: MMs00040237
Type: Ionized
Formula: C24H28N5O+
SMILES:   O=C(NCc1ccccc1)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)-c1ccccc1
InChI:   InChI=1/C24H27N5O/c30-24(25-14-18-7-3-1-4-8-18)22-16-28-12-11-20(22)13-21(28)15-29-17-23(26-27-29)19-9-5-2-6-10-19/h1-10,17,20-22H,11-16H2,(H,25,30)/p+1/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -3.97837  SlogP: 2.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529084  Sterimol/B1: 2.7301  Sterimol/B2: 2.73793  Sterimol/B3: 5.10344
  Sterimol/B4: 7.78723  Sterimol/L: 21.8306 
 
 Surface and Volume Properties
  Accessible surface: 711.402  Positive charged surface: 460.396  Negative charged surface: 251.006  Volume: 407.75
  Hydrophobic surface: 612.825  Hydrophilic surface: 98.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00040236
ANALYTICONDISCOVERY-ZINC08298228