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NCID-ZINC05883702

 MMsINC code: MMs02509543
Type: Neutral
Formula: C26H31N3O2
SMILES:   OC1=CCC2(C(CCC3C2CCC2(Nc4n(ncc4CC23)-c2ccccc2)C)C1=O)C
InChI:   InChI=1/C26H31N3O2/c1-25-12-11-22(30)23(31)20(25)9-8-18-19(25)10-13-26(2)21(18)14-16-15-27-29(24(16)28-26)17-6-4-3-5-7-17/h3-7,11,15,18-21,28,30H,8-10,12-14H2,1-2H3/t18-,19-,20-,21-,25-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=200.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.00828  SlogP: 5.07237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.245189  Sterimol/B1: 3.38552  Sterimol/B2: 4.75842  Sterimol/B3: 5.93456
  Sterimol/B4: 6.58711  Sterimol/L: 14.9314 
 
 Surface and Volume Properties
  Accessible surface: 612.864  Positive charged surface: 415.751  Negative charged surface: 197.113  Volume: 404
  Hydrophobic surface: 491.659  Hydrophilic surface: 121.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.