MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01080901

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C)CCCCCC

InChI:

InChI=1/C24H27NO2/c1-4-5-6-7-14-27-24(26)21-16-23(19-11-8-17(2)9-12-19)25-22-13-10-18(3)15-20(21)22/h8-13,15-16H,4-7,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4822 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -7.77281	SlogP: 6.25574	Reactive groups: 0

Topological Properties
Globularity: 0.011516	Sterimol/B1: 2.42709	Sterimol/B2: 2.6182	Sterimol/B3: 6.46271
Sterimol/B4: 9.58654	Sterimol/L: 18.4024

Surface and Volume Properties
Accessible surface: 717.292	Positive charged surface: 462.684	Negative charged surface: 242.967	Volume: 382.625
Hydrophobic surface: 643.325	Hydrophilic surface: 73.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.