PUBCHEM-ZINC01350198

MMsINC code: MMs02798471

• Type: Neutral
• Formula: C₂₂H₂₆N₄O
• SMILES: O=C(Nc1ccccc1C)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
• InChI: InChI=1/C22H26N4O/c1-14-7-4-5-9-18(14)25-22(27)26-10-6-8-17(13-26)21-23-19-11-15(2)16(3)12-20(19)24-21/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3,(H,23,24)(H,25,27)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=75.9532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.477 g/mol
• logS: -4.93834
• SlogP: 4.89966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473892
• Sterimol/B1: 3.41305
• Sterimol/B2: 4.22224
• Sterimol/B3: 4.66069
• Sterimol/B4: 6.53208
• Sterimol/L: 19.8255

Surface and Volume Properties

• Accessible surface: 647.115
• Positive charged surface: 424.322
• Negative charged surface: 222.793
• Volume: 365.875
• Hydrophobic surface: 581.667
• Hydrophilic surface: 65.448

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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