AURORAFEINCHEMIE-ZINC04025796

MMsINC code: MMs00461411

• Type: Neutral
• Formula: C₂₇H₃₉N₃O₂
• SMILES: OC1CC2CCC3C4CCC(/C(=N/NC(=O)c5ccncc5)/C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C27H39N3O2/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3/h10-11,14-15,19-24,31H,4-9,12-13,16H2,1-3H3,(H,30,32)/b29-17-/t19-,20-,21+,22-,23+,24+,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=299.105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.628 g/mol
• logS: -7.09297
• SlogP: 5.2071
• Reactive groups: 0

Topological Properties

• Globularity: 0.145296
• Sterimol/B1: 2.55635
• Sterimol/B2: 5.64468
• Sterimol/B3: 5.65783
• Sterimol/B4: 6.688
• Sterimol/L: 16.2171

Surface and Volume Properties

• Accessible surface: 643.322
• Positive charged surface: 457.828
• Negative charged surface: 185.495
• Volume: 433.875
• Hydrophobic surface: 501.794
• Hydrophilic surface: 141.528

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0