NCID-ZINC03954386

MMsINC code: MMs02382288

• Type: Neutral
• Formula: C₂₉H₃₇N₃O₃
• SMILES: O(C)c1cc2C3N(CC(CC)C(C3)CC3NCCc4c3[nH]c3c4cc(O)cc3)CCc2cc1OC
• InChI: InChI=1/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1

Potential Energy
Epot(MMFF94)=123.856 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.633 g/mol
• logS: -4.88801
• SlogP: 5.30404
• Reactive groups: 0

Topological Properties

• Globularity: 0.107903
• Sterimol/B1: 2.31383
• Sterimol/B2: 4.498
• Sterimol/B3: 5.84822
• Sterimol/B4: 12.0072
• Sterimol/L: 19.9297

Surface and Volume Properties

• Accessible surface: 780.201
• Positive charged surface: 602.869
• Negative charged surface: 171.786
• Volume: 475.25
• Hydrophobic surface: 651.507
• Hydrophilic surface: 128.694

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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