PUBCHEM-ZINC04178699

MMsINC code: MMs03096536

• Type: Neutral
• Formula: C₂₅H₃₂N₄O
• SMILES: Oc1cc2CCC3C4CC\C(=N/N=C/c5cnn(CC)c5C)\C4(CCC3c2cc1)C
• InChI: InChI=1/C25H32N4O/c1-4-29-16(2)18(15-27-29)14-26-28-24-10-9-23-22-7-5-17-13-19(30)6-8-20(17)21(22)11-12-25(23,24)3/h6,8,13-15,21-23,30H,4-5,7,9-12H2,1-3H3/b26-14+,28-24+/t21-,22-,23-,25-/m0/s1

Potential Energy
Epot(MMFF94)=138.757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.558 g/mol
• logS: -5.18514
• SlogP: 5.51459
• Reactive groups: 0

Topological Properties

• Globularity: 0.0374171
• Sterimol/B1: 2.12075
• Sterimol/B2: 3.12386
• Sterimol/B3: 5.45616
• Sterimol/B4: 6.2516
• Sterimol/L: 21.2876

Surface and Volume Properties

• Accessible surface: 693.362
• Positive charged surface: 506.043
• Negative charged surface: 187.319
• Volume: 411.875
• Hydrophobic surface: 548.985
• Hydrophilic surface: 144.377

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