ENAMINE-ZINC03456015

MMsINC code: MMs01453980

• Type: Neutral
• Formula: C₂₀H₂₄N₄OS
• SMILES: s1c2CCCc2c2c1ncnc2NCC(N(C)C)c1ccccc1OC
• InChI: InChI=1/C20H24N4OS/c1-24(2)15(13-7-4-5-9-16(13)25-3)11-21-19-18-14-8-6-10-17(14)26-20(18)23-12-22-19/h4-5,7,9,12,15H,6,8,10-11H2,1-3H3,(H,21,22,23)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=134.045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.505 g/mol
• logS: -4.95015
• SlogP: 3.99884
• Reactive groups: 0

Topological Properties

• Globularity: 0.180469
• Sterimol/B1: 2.66275
• Sterimol/B2: 3.18807
• Sterimol/B3: 6.53497
• Sterimol/B4: 7.05378
• Sterimol/L: 16.3546

Surface and Volume Properties

• Accessible surface: 612.779
• Positive charged surface: 449.621
• Negative charged surface: 158.544
• Volume: 358.875
• Hydrophobic surface: 533.125
• Hydrophilic surface: 79.654

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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