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PUBCHEM-ZINC05029619

 MMsINC code: MMs03190693
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(NC(CC)C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(CC)C)cccc3
InChI:   InChI=1/C25H29N5O/c1-5-15(3)17-11-13-18(14-12-17)30-23(26)21(25(31)27-16(4)6-2)22-24(30)29-20-10-8-7-9-19(20)28-22/h7-16H,5-6,26H2,1-4H3,(H,27,31)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -7.42431  SlogP: 5.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441032  Sterimol/B1: 2.66627  Sterimol/B2: 4.712  Sterimol/B3: 5.36485
  Sterimol/B4: 8.55363  Sterimol/L: 18.7354 
 
 Surface and Volume Properties
  Accessible surface: 745.575  Positive charged surface: 478.074  Negative charged surface: 267.501  Volume: 421.5
  Hydrophobic surface: 554.212  Hydrophilic surface: 191.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.