PUBCHEM-ZINC06078400

MMsINC code: MMs03531411

• Type: Neutral
• Formula: C₃₀H₃₉N₅O₂
• SMILES: O=C(N(C(C(=O)NC1CCCCC1)c1ccncc1)CCN(CC)CC)c1[nH]c(cc1)-c1ccccc1
• InChI: InChI=1/C30H39N5O2/c1-3-34(4-2)21-22-35(30(37)27-16-15-26(33-27)23-11-7-5-8-12-23)28(24-17-19-31-20-18-24)29(36)32-25-13-9-6-10-14-25/h5,7-8,11-12,15-20,25,28,33H,3-4,6,9-10,13-14,21-22H2,1-2H3,(H,32,36)/t28-/m0/s1

Potential Energy
Epot(MMFF94)=174.064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.675 g/mol
• logS: -5.12212
• SlogP: 5.1464
• Reactive groups: 0

Topological Properties

• Globularity: 0.176989
• Sterimol/B1: 2.48731
• Sterimol/B2: 2.48819
• Sterimol/B3: 8.589
• Sterimol/B4: 8.97968
• Sterimol/L: 19.1847

Surface and Volume Properties

• Accessible surface: 778.538
• Positive charged surface: 521.15
• Negative charged surface: 257.388
• Volume: 508.5
• Hydrophobic surface: 665.137
• Hydrophilic surface: 113.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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