NCID-ZINC04962848

MMsINC code: MMs02419481

• Type: Neutral
• Formula: C₃₀H₃₉N₃O₃
• SMILES: O(C)c1cc2C3N(CC(CC)C(C3)CC3NCCc4c3[nH]c3c4cc(OC)cc3)CCc2cc1OC
• InChI: InChI=1/C30H39N3O3/c1-5-18-17-33-11-9-19-14-28(35-3)29(36-4)16-23(19)27(33)13-20(18)12-26-30-22(8-10-31-26)24-15-21(34-2)6-7-25(24)32-30/h6-7,14-16,18,20,26-27,31-32H,5,8-13,17H2,1-4H3/t18-,20-,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=136.121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.66 g/mol
• logS: -5.30034
• SlogP: 5.60704
• Reactive groups: 0

Topological Properties

• Globularity: 0.0987858
• Sterimol/B1: 2.3673
• Sterimol/B2: 3.90936
• Sterimol/B3: 6.2691
• Sterimol/B4: 12.0182
• Sterimol/L: 21.234

Surface and Volume Properties

• Accessible surface: 806.891
• Positive charged surface: 649.709
• Negative charged surface: 152.021
• Volume: 493.75
• Hydrophobic surface: 723.081
• Hydrophilic surface: 83.81

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0