PUBCHEM-ZINC03937232

MMsINC code: MMs03084861

• Type: Neutral
• Formula: C₃₄H₄₂N₄O₃
• SMILES: OC(Cc1ccccc1C(=O)N(Cc1[nH]ccn1)C(C)(C)C)CCc1ccc2c(cccc2)c1C(=O)NC(C)(C)C
• InChI: InChI=1/C34H42N4O3/c1-33(2,3)37-31(40)30-24(16-15-23-11-7-9-13-27(23)30)17-18-26(39)21-25-12-8-10-14-28(25)32(41)38(34(4,5)6)22-29-35-19-20-36-29/h7-16,19-20,26,39H,17-18,21-22H2,1-6H3,(H,35,36)(H,37,40)/t26-/m0/s1

Potential Energy
Epot(MMFF94)=168.372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 554.735 g/mol
• logS: -7.47986
• SlogP: 6.33464
• Reactive groups: 0

Topological Properties

• Globularity: 0.170508
• Sterimol/B1: 2.47148
• Sterimol/B2: 2.86859
• Sterimol/B3: 7.60043
• Sterimol/B4: 8.77312
• Sterimol/L: 21.0003

Surface and Volume Properties

• Accessible surface: 844.64
• Positive charged surface: 521.94
• Negative charged surface: 312.882
• Volume: 565.375
• Hydrophobic surface: 639.445
• Hydrophilic surface: 205.195

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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