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PUBCHEM-ZINC05975160

 MMsINC code: MMs03470835
Type: Neutral
Formula: C18H26N4O3
SMILES:   O1C(CO)C(O)CC1n1c2nccc(NC3CCCCCC3)c2nc1
InChI:   InChI=1/C18H26N4O3/c23-10-15-14(24)9-16(25-15)22-11-20-17-13(7-8-19-18(17)22)21-12-5-3-1-2-4-6-12/h7-8,11-12,14-16,23-24H,1-6,9-10H2,(H,19,21)/t14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.42923  SlogP: 2.3022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521007  Sterimol/B1: 3.45931  Sterimol/B2: 3.60715  Sterimol/B3: 3.99743
  Sterimol/B4: 5.27487  Sterimol/L: 18.279 
 
 Surface and Volume Properties
  Accessible surface: 608.045  Positive charged surface: 481.746  Negative charged surface: 126.3  Volume: 334
  Hydrophobic surface: 450.51  Hydrophilic surface: 157.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.