PUBCHEM-ZINC01005566

MMsINC code: MMs02755029

• Type: Neutral
• Formula: C₂₄H₃₀N₄O
• SMILES: Oc1cc2CCC3C4CC\C(=N/N=C/c5cnn(C)c5C)\C4(CCC3c2cc1)C
• InChI: InChI=1/C24H30N4O/c1-15-17(14-26-28(15)3)13-25-27-23-9-8-22-21-6-4-16-12-18(29)5-7-19(16)20(21)10-11-24(22,23)2/h5,7,12-14,20-22,29H,4,6,8-11H2,1-3H3/b25-13+,27-23+/t20-,21+,22-,24+/m0/s1

Potential Energy
Epot(MMFF94)=117.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.531 g/mol
• logS: -4.85793
• SlogP: 5.12449
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619321
• Sterimol/B1: 2.5326
• Sterimol/B2: 3.52238
• Sterimol/B3: 4.36392
• Sterimol/B4: 5.59508
• Sterimol/L: 21.0795

Surface and Volume Properties

• Accessible surface: 668.106
• Positive charged surface: 495.955
• Negative charged surface: 172.152
• Volume: 396.5
• Hydrophobic surface: 543.439
• Hydrophilic surface: 124.667

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 0