CHEMDIV-ZINC04570927

MMsINC code: MMs00938031

• Type: Neutral
• Formula: C₂₇H₃₆N₂O
• SMILES: O=C(NC1CCCCC1)C(N1CCC(CC1)Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1/C27H36N2O/c1-21-12-14-24(15-13-21)26(27(30)28-25-10-6-3-7-11-25)29-18-16-23(17-19-29)20-22-8-4-2-5-9-22/h2,4-5,8-9,12-15,23,25-26H,3,6-7,10-11,16-20H2,1H3,(H,28,30)/t26-/m1/s1

Potential Energy
Epot(MMFF94)=93.2967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.598 g/mol
• logS: -6.14549
• SlogP: 5.53519
• Reactive groups: 0

Topological Properties

• Globularity: 0.0749277
• Sterimol/B1: 2.08799
• Sterimol/B2: 3.22064
• Sterimol/B3: 4.25626
• Sterimol/B4: 11.9852
• Sterimol/L: 17.3991

Surface and Volume Properties

• Accessible surface: 741.809
• Positive charged surface: 527.697
• Negative charged surface: 214.113
• Volume: 432.5
• Hydrophobic surface: 719.252
• Hydrophilic surface: 22.557

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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