PUBCHEM-ZINC04959774

MMsINC code: MMs03186329

• Type: Neutral
• Formula: C₂₃H₃₆N₄O
• SMILES: OC(CN1C2CCCc3c2n(CC1)c1c3cccc1)CNCCN(CC)CC
• InChI: InChI=1/C23H36N4O/c1-3-25(4-2)13-12-24-16-18(28)17-26-14-15-27-21-10-6-5-8-19(21)20-9-7-11-22(26)23(20)27/h5-6,8,10,18,22,24,28H,3-4,7,9,11-17H2,1-2H3/t18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=99.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.568 g/mol
• logS: -2.44612
• SlogP: 2.98847
• Reactive groups: 0

Topological Properties

• Globularity: 0.0269774
• Sterimol/B1: 2.5558
• Sterimol/B2: 3.33236
• Sterimol/B3: 3.46489
• Sterimol/B4: 7.79269
• Sterimol/L: 21.4603

Surface and Volume Properties

• Accessible surface: 718.724
• Positive charged surface: 555.806
• Negative charged surface: 157.772
• Volume: 408.5
• Hydrophobic surface: 620.652
• Hydrophilic surface: 98.072

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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