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NCID-ZINC05049587

 MMsINC code: MMs02433318
Type: Neutral
Formula: C25H34N6O2
SMILES:   O(CC)C(=O)Nc1nc2nc(cnc2c(NC(CCCN(CC)CC)C)c1)-c1ccccc1
InChI:   InChI=1/C25H34N6O2/c1-5-31(6-2)15-11-12-18(4)27-20-16-22(30-25(32)33-7-3)29-24-23(20)26-17-21(28-24)19-13-9-8-10-14-19/h8-10,13-14,16-18H,5-7,11-12,15H2,1-4H3,(H2,27,28,29,30,32)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.587 g/mol  logS: -5.52764  SlogP: 5.1826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118858  Sterimol/B1: 2.09068  Sterimol/B2: 6.8351  Sterimol/B3: 8.18671
  Sterimol/B4: 9.9386  Sterimol/L: 18.4157 
 
 Surface and Volume Properties
  Accessible surface: 843.201  Positive charged surface: 600.605  Negative charged surface: 236.642  Volume: 460.625
  Hydrophobic surface: 624.135  Hydrophilic surface: 219.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02433319
NCID-ZINC05049587