MMsINC Database Search


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

MMsINC code: MMs01432666

Type: Neutral
Formula: C₂₅H₂₄N₂O₂

SMILES:

O(C)c1cc(ccc1OC)CN(C)c1nc2c(cccc2)c(c1)-c1ccccc1

InChI:

InChI=1/C25H24N2O2/c1-27(17-18-13-14-23(28-2)24(15-18)29-3)25-16-21(19-9-5-4-6-10-19)20-11-7-8-12-22(20)26-25/h4-16H,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.282 kcal/mol

Physical Properties
Molecular Weight: 384.479 g/mol	logS: -6.50713	SlogP: 5.8218	Reactive groups: 0

Topological Properties
Globularity: 0.112001	Sterimol/B1: 2.19264	Sterimol/B2: 3.10116	Sterimol/B3: 5.60316
Sterimol/B4: 9.12033	Sterimol/L: 16.7202

Surface and Volume Properties
Accessible surface: 669.129	Positive charged surface: 464.727	Negative charged surface: 196.372	Volume: 390.625
Hydrophobic surface: 627.876	Hydrophilic surface: 41.253

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.