NCID-ZINC06019153

MMsINC code: MMs02517839

• Type: Neutral
• Formula: C₄₁H₄₁N₃O₃
• SMILES: O=C(NC(Cc1ccccc1)C(=O)NC1CCCCC1)C1(NC(=O)C)Cc2c(-c3c(C1)ccc1c3cccc1)c1c(cc2)cccc1
• InChI: InChI=1/C41H41N3O3/c1-27(45)44-41(40(47)43-36(24-28-12-4-2-5-13-28)39(46)42-33-16-6-3-7-17-33)25-31-22-20-29-14-8-10-18-34(29)37(31)38-32(26-41)23-21-30-15-9-11-19-35(30)38/h2,4-5,8-15,18-23,33,36H,3,6-7,16-17,24-26H2,1H3,(H,42,46)(H,43,47)(H,44,45)/t36-/m0/s1

Potential Energy
Epot(MMFF94)=232.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.797 g/mol
• logS: -11.6115
• SlogP: 6.80981
• Reactive groups: 0

Topological Properties

• Globularity: 0.178816
• Sterimol/B1: 2.45105
• Sterimol/B2: 3.4047
• Sterimol/B3: 7.33666
• Sterimol/B4: 12.2019
• Sterimol/L: 19.3816

Surface and Volume Properties

• Accessible surface: 890.89
• Positive charged surface: 555.402
• Negative charged surface: 326.234
• Volume: 613.75
• Hydrophobic surface: 836.844
• Hydrophilic surface: 54.046

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0