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NIH-ZINC04035267

 MMsINC code: MMs02527709
Type: Neutral
Formula: C25H31N5O2
SMILES:   O1CCCC1CNC(=O)C1CCCN(C1)Cc1cnn(c1-n1cccc1)-c1ccccc1
InChI:   InChI=1/C25H31N5O2/c31-24(26-17-23-11-7-15-32-23)20-8-6-12-28(18-20)19-21-16-27-30(22-9-2-1-3-10-22)25(21)29-13-4-5-14-29/h1-5,9-10,13-14,16,20,23H,6-8,11-12,15,17-19H2,(H,26,31)/t20-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=98.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.556 g/mol  logS: -3.05904  SlogP: 3.4366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567415  Sterimol/B1: 2.4438  Sterimol/B2: 4.08752  Sterimol/B3: 5.41306
  Sterimol/B4: 6.55553  Sterimol/L: 21.6834 
 
 Surface and Volume Properties
  Accessible surface: 736.927  Positive charged surface: 513.418  Negative charged surface: 223.509  Volume: 431.5
  Hydrophobic surface: 648.305  Hydrophilic surface: 88.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02527710
NIH-ZINC04035267