PUBCHEM-ZINC06511241

MMsINC code: MMs03776372

• Type: Neutral
• Formula: C₃₂H₄₂N₄O₃
• SMILES: Oc1ccc(cc1)C(N(C(=O)c1[nH]c(cc1)-c1ccccc1)CCCN(CC)CC)C(=O)NC1CCCCC1
• InChI: InChI=1/C32H42N4O3/c1-3-35(4-2)22-11-23-36(32(39)29-21-20-28(34-29)24-12-7-5-8-13-24)30(25-16-18-27(37)19-17-25)31(38)33-26-14-9-6-10-15-26/h5,7-8,12-13,16-21,26,30,34,37H,3-4,6,9-11,14-15,22-23H2,1-2H3,(H,33,38)/t30-/m1/s1

Potential Energy
Epot(MMFF94)=185.082 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.713 g/mol
• logS: -6.22008
• SlogP: 5.8471
• Reactive groups: 0

Topological Properties

• Globularity: 0.109289
• Sterimol/B1: 3.06946
• Sterimol/B2: 3.5706
• Sterimol/B3: 5.38937
• Sterimol/B4: 10.4635
• Sterimol/L: 18.403

Surface and Volume Properties

• Accessible surface: 826.678
• Positive charged surface: 553.817
• Negative charged surface: 272.862
• Volume: 537.25
• Hydrophobic surface: 698.598
• Hydrophilic surface: 128.08

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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