SPECS-ZINC04180417

MMsINC code: MMs03937914

• Type: Neutral
• Formula: C₂₅H₃₄N₂O₂
• SMILES: OC1CC2=CCC3C4C\C(=C\c5cnn(C)c5C)\C(=O)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C25H34N2O2/c1-15-17(14-26-27(15)4)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h5,11,14,19-22,28H,6-10,12-13H2,1-4H3/b16-11-/t19-,20+,21-,22-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=149.323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.559 g/mol
• logS: -4.2359
• SlogP: 4.97382
• Reactive groups: 1

Topological Properties

• Globularity: 0.1682
• Sterimol/B1: 3.12759
• Sterimol/B2: 4.84546
• Sterimol/B3: 5.64622
• Sterimol/B4: 6.66443
• Sterimol/L: 15.6008

Surface and Volume Properties

• Accessible surface: 630.081
• Positive charged surface: 461.639
• Negative charged surface: 168.441
• Volume: 401.125
• Hydrophobic surface: 493.756
• Hydrophilic surface: 136.325

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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