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PUBCHEM-ZINC02939143

 MMsINC code: MMs02963129
Type: Neutral
Formula: C24H38N4O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)CNCCN(CC)CC
InChI:   InChI=1/C24H38N4O/c1-4-26(5-2)12-11-25-16-19(29)17-27-13-14-28-22-10-9-18(3)15-21(22)20-7-6-8-23(27)24(20)28/h9-10,15,19,23,25,29H,4-8,11-14,16-17H2,1-3H3/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.595 g/mol  logS: -2.92004  SlogP: 3.29689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450271  Sterimol/B1: 2.42579  Sterimol/B2: 4.76604  Sterimol/B3: 5.54311
  Sterimol/B4: 6.24693  Sterimol/L: 22.6368 
 
 Surface and Volume Properties
  Accessible surface: 749.842  Positive charged surface: 581.101  Negative charged surface: 163.632  Volume: 421.625
  Hydrophobic surface: 649.368  Hydrophilic surface: 100.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02963130
PUBCHEM-ZINC02939143