MMsINC Database Search


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

MMsINC code: MMs00268977

Type: Ionized
Formula: C₂₀H₂₄NO₂-

SMILES:

O=C([O-])c1c2CCCCCCCCCCc2nc2c1cccc2

InChI:

InChI=1/C20H25NO2/c22-20(23)19-15-11-7-5-3-1-2-4-6-8-13-17(15)21-18-14-10-9-12-16(18)19/h9-10,12,14H,1-8,11,13H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8889 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -6.3834	SlogP: 3.81764	Reactive groups: 0

Topological Properties
Globularity: 0.0738519	Sterimol/B1: 3.16783	Sterimol/B2: 3.94412	Sterimol/B3: 4.70474
Sterimol/B4: 5.58632	Sterimol/L: 14.8789

Surface and Volume Properties
Accessible surface: 535.991	Positive charged surface: 337.111	Negative charged surface: 193.321	Volume: 321.625
Hydrophobic surface: 453.638	Hydrophilic surface: 82.353

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00268976
ASINEX-ZINC02323503