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PUBCHEM-ZINC04859015

 MMsINC code: MMs03179473
Type: Neutral
Formula: C24H27N5O
SMILES:   O=C(Nc1ccc(cc1)Cc1ccncc1)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C24H27N5O/c1-17-14-18(2)27-24(26-17)29-13-3-4-21(16-29)23(30)28-22-7-5-19(6-8-22)15-20-9-11-25-12-10-20/h5-12,14,21H,3-4,13,15-16H2,1-2H3,(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.514 g/mol  logS: -4.6072  SlogP: 3.93431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051985  Sterimol/B1: 2.20663  Sterimol/B2: 3.74305  Sterimol/B3: 4.70661
  Sterimol/B4: 9.4398  Sterimol/L: 19.2286 
 
 Surface and Volume Properties
  Accessible surface: 728.24  Positive charged surface: 528.933  Negative charged surface: 199.307  Volume: 404.5
  Hydrophobic surface: 656.677  Hydrophilic surface: 71.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.