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NCID-ZINC05049588

 MMsINC code: MMs02433320
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.008 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: 0.126715  Sterimol/B1: 2.10032  Sterimol/B2: 7.05858  Sterimol/B3: 8.8199
  Sterimol/B4: 9.76085  Sterimol/L: 17.7544 
 
 Surface and Volume Properties
  Accessible surface: 834.22  Positive charged surface: 596.513  Negative charged surface: 232.513  Volume: 457.625
  Hydrophobic surface: 618.33  Hydrophilic surface: 215.89
 
 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


MMs02433321
NCID-ZINC05049588