PUBCHEM-ZINC01702068

MMsINC code: MMs02818818

• Type: Neutral
• Formula: C₂₂H₃₂N₄O
• SMILES: O=C(NC(C)C)C1CC2C(N(C1)C)Cc1c3c2cccc3n(c1)CN(C)C
• InChI: InChI=1/C22H32N4O/c1-14(2)23-22(27)16-9-18-17-7-6-8-19-21(17)15(10-20(18)25(5)11-16)12-26(19)13-24(3)4/h6-8,12,14,16,18,20H,9-11,13H2,1-5H3,(H,23,27)/t16-,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=103.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.525 g/mol
• logS: -2.09761
• SlogP: 2.91137
• Reactive groups: 0

Topological Properties

• Globularity: 0.0862658
• Sterimol/B1: 2.57569
• Sterimol/B2: 4.62233
• Sterimol/B3: 5.31446
• Sterimol/B4: 5.67701
• Sterimol/L: 18.7209

Surface and Volume Properties

• Accessible surface: 650.027
• Positive charged surface: 513.187
• Negative charged surface: 134.045
• Volume: 381.375
• Hydrophobic surface: 547.088
• Hydrophilic surface: 102.939

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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