CHEMDIV-ZINC04788304

MMsINC code: MMs00954928

• Type: Neutral
• Formula: C₃₃H₄₅N₅O₂
• SMILES: O=C(Nc1cc2c(nc(N3CC(CC(C3)C)C)cc2C)cc1)CCC(=O)NCCCN(CC)c1cc(ccc1)C
• InChI: InChI=1/C33H45N5O2/c1-6-37(28-10-7-9-23(2)18-28)16-8-15-34-32(39)13-14-33(40)35-27-11-12-30-29(20-27)26(5)19-31(36-30)38-21-24(3)17-25(4)22-38/h7,9-12,18-20,24-25H,6,8,13-17,21-22H2,1-5H3,(H,34,39)(H,35,40)/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=147.535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.756 g/mol
• logS: -6.70685
• SlogP: 6.08544
• Reactive groups: 0

Topological Properties

• Globularity: 0.0308511
• Sterimol/B1: 2.49989
• Sterimol/B2: 4.93756
• Sterimol/B3: 6.32044
• Sterimol/B4: 7.79327
• Sterimol/L: 27.8743

Surface and Volume Properties

• Accessible surface: 976.817
• Positive charged surface: 692.875
• Negative charged surface: 278.535
• Volume: 567.75
• Hydrophobic surface: 793.173
• Hydrophilic surface: 183.644

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0