PUBCHEM-ZINC06580551

MMsINC code: MMs03807115

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₂
• SMILES: O=C(Nc1cc2c(cc1)cccc2)C(NC(=O)C(N)Cc1ccccc1)CCCN
• InChI: InChI=1/C24H28N4O2/c25-14-6-11-22(28-23(29)21(26)15-17-7-2-1-3-8-17)24(30)27-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,25-26H2,(H,27,30)(H,28,29)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=117.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.514 g/mol
• logS: -5.25305
• SlogP: 2.57197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0677996
• Sterimol/B1: 2.35985
• Sterimol/B2: 3.36704
• Sterimol/B3: 4.44956
• Sterimol/B4: 11.452
• Sterimol/L: 19.2091

Surface and Volume Properties

• Accessible surface: 733.338
• Positive charged surface: 459.694
• Negative charged surface: 262.634
• Volume: 404.75
• Hydrophobic surface: 569.215
• Hydrophilic surface: 164.123

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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