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NCID-ZINC05845849

 MMsINC code: MMs02506638
Type: Neutral
Formula: C23H31N7O3
SMILES:   O(C)c1ccc(cc1)CC(N)C(=O)N1CC(CC(n2c3ncnc(N(C)C)c3nc2)C1)CO
InChI:   InChI=1/C23H31N7O3/c1-28(2)21-20-22(26-13-25-21)30(14-27-20)17-8-16(12-31)10-29(11-17)23(32)19(24)9-15-4-6-18(33-3)7-5-15/h4-7,13-14,16-17,19,31H,8-12,24H2,1-3H3/t16-,17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.547 g/mol  logS: -3.46671  SlogP: 0.94827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114033  Sterimol/B1: 2.54927  Sterimol/B2: 4.8048  Sterimol/B3: 4.89907
  Sterimol/B4: 8.9478  Sterimol/L: 19.1547 
 
 Surface and Volume Properties
  Accessible surface: 729.813  Positive charged surface: 581.324  Negative charged surface: 148.489  Volume: 430.5
  Hydrophobic surface: 539.972  Hydrophilic surface: 189.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs02506639
NCID-ZINC05845849