ENAMINE-ZINC06579107

MMsINC code: MMs01676353

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₂
• SMILES: O=C(NC(C(C)C)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1/C24H30N4O2/c1-15(2)21(23-25-18-12-8-9-13-19(18)26-23)28-24(30)22(16(3)4)27-20(29)14-17-10-6-5-7-11-17/h5-13,15-16,21-22H,14H2,1-4H3,(H,25,26)(H,27,29)(H,28,30)/t21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=99.8803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.53 g/mol
• logS: -5.24597
• SlogP: 3.85517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0822018
• Sterimol/B1: 2.44225
• Sterimol/B2: 4.78184
• Sterimol/B3: 4.8255
• Sterimol/B4: 8.12121
• Sterimol/L: 20.6068

Surface and Volume Properties

• Accessible surface: 717.613
• Positive charged surface: 450.875
• Negative charged surface: 266.738
• Volume: 411.125
• Hydrophobic surface: 587.5
• Hydrophilic surface: 130.113

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