ANALYTICONDISCOVERY-ZINC05433761

MMsINC code: MMs00037585

• Type: Neutral
• Formula: C₂₁H₂₆N₄O₃
• SMILES: O1C2C(OCC2NCC2CC2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
• InChI: InChI=1/C21H26N4O3/c1-26-15-6-4-14(5-7-15)16-8-9-22-21(24-16)25-18-12-28-19-17(11-27-20(18)19)23-10-13-2-3-13/h4-9,13,17-20,23H,2-3,10-12H2,1H3,(H,22,24,25)/t17-,18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=101.767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.464 g/mol
• logS: -4.11011
• SlogP: 2.0985
• Reactive groups: 0

Topological Properties

• Globularity: 0.0207001
• Sterimol/B1: 3.08284
• Sterimol/B2: 3.5518
• Sterimol/B3: 3.59544
• Sterimol/B4: 7.17013
• Sterimol/L: 23.2864

Surface and Volume Properties

• Accessible surface: 703.431
• Positive charged surface: 525.469
• Negative charged surface: 171.998
• Volume: 374.875
• Hydrophobic surface: 560.635
• Hydrophilic surface: 142.796

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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