NANOSIN-ZINC04645859

MMsINC code: MMs02208895

• Type: Neutral
• Formula: C₂₆H₃₅N
• SMILES: n1cc(ccc1-c1ccc(cc1)C1CC(C)C(CC1)CCCCC)CC=C
• InChI: InChI=1/C26H35N/c1-4-6-7-9-22-11-16-25(18-20(22)3)23-12-14-24(15-13-23)26-17-10-21(8-5-2)19-27-26/h5,10,12-15,17,19-20,22,25H,2,4,6-9,11,16,18H2,1,3H3/t20-,22-,25-/m0/s1

Potential Energy
Epot(MMFF94)=83.7966 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.573 g/mol
• logS: -9.71938
• SlogP: 7.57717
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345308
• Sterimol/B1: 2.43746
• Sterimol/B2: 3.87721
• Sterimol/B3: 4.05957
• Sterimol/B4: 7.0714
• Sterimol/L: 23.9469

Surface and Volume Properties

• Accessible surface: 731.678
• Positive charged surface: 515.06
• Negative charged surface: 211.205
• Volume: 410
• Hydrophobic surface: 625.569
• Hydrophilic surface: 106.109

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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