PUBCHEM-ZINC03831736

MMsINC code: MMs03077372

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₂
• SMILES: O=C(NCC1CCC(N)CC1)C1N(CCC1)C(=O)C(NC)Cc1ccccc1
• InChI: InChI=1/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=90.0029 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.54 g/mol
• logS: -2.70199
• SlogP: 1.44177
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383816
• Sterimol/B1: 2.41636
• Sterimol/B2: 2.52777
• Sterimol/B3: 4.75265
• Sterimol/B4: 7.84799
• Sterimol/L: 20.8023

Surface and Volume Properties

• Accessible surface: 690.347
• Positive charged surface: 518.912
• Negative charged surface: 171.435
• Volume: 401
• Hydrophobic surface: 588.457
• Hydrophilic surface: 101.89

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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