PUBCHEM-ZINC06563847

MMsINC code: MMs03797900

• Type: Neutral
• Formula: C₂₃H₃₀N₄O₃
• SMILES: O=C(NC(CC(C)C)C(=O)Nc1cc2c(cc1)cccc2)C1N(CCC1)C(=O)CN
• InChI: InChI=1/C23H30N4O3/c1-15(2)12-19(26-23(30)20-8-5-11-27(20)21(28)14-24)22(29)25-18-10-9-16-6-3-4-7-17(16)13-18/h3-4,6-7,9-10,13,15,19-20H,5,8,11-12,14,24H2,1-2H3,(H,25,29)(H,26,30)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=147.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.518 g/mol
• logS: -5.50716
• SlogP: 2.2589
• Reactive groups: 0

Topological Properties

• Globularity: 0.0995189
• Sterimol/B1: 3.17614
• Sterimol/B2: 3.69846
• Sterimol/B3: 6.52198
• Sterimol/B4: 8.19758
• Sterimol/L: 18.0867

Surface and Volume Properties

• Accessible surface: 715.928
• Positive charged surface: 483.466
• Negative charged surface: 221.544
• Volume: 405.25
• Hydrophobic surface: 543.582
• Hydrophilic surface: 172.346

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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