NANOSIN-ZINC03898130

MMsINC code: MMs02203446

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₂
• SMILES: O=C(NNC(=O)c1ccc(cc1)CCCC)C1CCC(CC1)c1ccccc1
• InChI: InChI=1/C24H30N2O2/c1-2-3-7-18-10-12-21(13-11-18)23(27)25-26-24(28)22-16-14-20(15-17-22)19-8-5-4-6-9-19/h4-6,8-13,20,22H,2-3,7,14-17H2,1H3,(H,25,27)(H,26,28)/t20-,22+

Potential Energy
Epot(MMFF94)=92.2532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.516 g/mol
• logS: -7.19176
• SlogP: 4.76417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0417995
• Sterimol/B1: 3.16572
• Sterimol/B2: 4.25572
• Sterimol/B3: 4.27395
• Sterimol/B4: 7.70927
• Sterimol/L: 19.3676

Surface and Volume Properties

• Accessible surface: 705.169
• Positive charged surface: 457.31
• Negative charged surface: 247.86
• Volume: 392.625
• Hydrophobic surface: 606.62
• Hydrophilic surface: 98.549

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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