NCID-ZINC05500218

MMsINC code: MMs02468520

• Type: Neutral
• Formula: C₂₄H₃₈N₄O₂
• SMILES: O=C(NC1CCC(CC1)C#C)NCCCCCCNC(=O)NC1CCC(CC1)C#C
• InChI: InChI=1/C24H38N4O2/c1-3-19-9-13-21(14-10-19)27-23(29)25-17-7-5-6-8-18-26-24(30)28-22-15-11-20(4-2)12-16-22/h1-2,19-22H,5-18H2,(H2,25,27,29)(H2,26,28,30)/t19-,20-,21-,22-

Potential Energy
Epot(MMFF94)=-25.0097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.594 g/mol
• logS: -4.3142
• SlogP: 3.52922
• Reactive groups: 1

Topological Properties

• Globularity: 0.0102772
• Sterimol/B1: 2.86404
• Sterimol/B2: 2.93483
• Sterimol/B3: 3.59585
• Sterimol/B4: 4.65013
• Sterimol/L: 31.3418

Surface and Volume Properties

• Accessible surface: 838.484
• Positive charged surface: 595.893
• Negative charged surface: 242.591
• Volume: 444.25
• Hydrophobic surface: 696.156
• Hydrophilic surface: 142.328

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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