NCID-ZINC05582734

MMsINC code: MMs02478249

• Type: Neutral
• Formula: C₃₃H₄₄N₂O₂
• SMILES: O(CCN1CCCC1)c1cc2CCC3C4C\C(=C\c5ccc(N(C)C)cc5)\C(O)C4(CCC3c2cc1)C
• InChI: InChI=1/C33H44N2O2/c1-33-15-14-29-28-13-11-27(37-19-18-35-16-4-5-17-35)21-24(28)8-12-30(29)31(33)22-25(32(33)36)20-23-6-9-26(10-7-23)34(2)3/h6-7,9-11,13,20-21,29-32,36H,4-5,8,12,14-19,22H2,1-3H3/b25-20+/t29-,30-,31+,32+,33+/m1/s1

Potential Energy
Epot(MMFF94)=180.737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.727 g/mol
• logS: -6.77009
• SlogP: 6.13767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358513
• Sterimol/B1: 2.21424
• Sterimol/B2: 3.90427
• Sterimol/B3: 5.70271
• Sterimol/B4: 9.25076
• Sterimol/L: 23.0077

Surface and Volume Properties

• Accessible surface: 845.428
• Positive charged surface: 662.713
• Negative charged surface: 182.716
• Volume: 522.25
• Hydrophobic surface: 791.029
• Hydrophilic surface: 54.399

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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