NCID-ZINC05389829

MMsINC code: MMs02458050

• Type: Neutral
• Formula: C₃₀H₃₆N₂O₃
• SMILES: O(C)c1cc2N(C3C(CCCC3)c2cc1C1(CCCCCc2c1[nH]c1c2cccc1)C(OC)=O)C
• InChI: InChI=1/C30H36N2O3/c1-32-25-15-9-7-12-20(25)22-17-23(27(34-2)18-26(22)32)30(29(33)35-3)16-10-4-5-13-21-19-11-6-8-14-24(19)31-28(21)30/h6,8,11,14,17-18,20,25,31H,4-5,7,9-10,12-13,15-16H2,1-3H3/t20-,25-,30+/m0/s1

Potential Energy
Epot(MMFF94)=236.196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.629 g/mol
• logS: -7.02481
• SlogP: 6.22807
• Reactive groups: 0

Topological Properties

• Globularity: 0.260659
• Sterimol/B1: 2.97506
• Sterimol/B2: 5.86087
• Sterimol/B3: 6.55596
• Sterimol/B4: 7.49577
• Sterimol/L: 16.0215

Surface and Volume Properties

• Accessible surface: 727.103
• Positive charged surface: 562.603
• Negative charged surface: 161.12
• Volume: 469.125
• Hydrophobic surface: 702.468
• Hydrophilic surface: 24.635

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0