AURORAFEINCHEMIE-ZINC03999450

MMsINC code: MMs00460075

• Type: Neutral
• Formula: C₂₇H₃₈N₂O₂
• SMILES: O1C2C(CC=3C(C2)(CCCC=3C)C)C(CN2CCN(CC2)c2cccc(C)c2C)C1=O
• InChI: InChI=1/C27H38N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7,9,21-22,25H,6,8,10-17H2,1-4H3/t21-,22-,25-,27-/m1/s1

Potential Energy
Epot(MMFF94)=181.769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.613 g/mol
• logS: -5.10792
• SlogP: 4.88374
• Reactive groups: 0

Topological Properties

• Globularity: 0.0497352
• Sterimol/B1: 3.56591
• Sterimol/B2: 3.9405
• Sterimol/B3: 4.2991
• Sterimol/B4: 5.51259
• Sterimol/L: 21.0501

Surface and Volume Properties

• Accessible surface: 705.735
• Positive charged surface: 519.085
• Negative charged surface: 186.651
• Volume: 438.25
• Hydrophobic surface: 634.278
• Hydrophilic surface: 71.457

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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