MMsINC Database Search


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

MMsINC code: MMs00113822

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C(N1CCC(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO/c21-19(18-9-5-2-6-10-18)20-13-11-17(12-14-20)15-16-7-3-1-4-8-16/h1-10,17H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7552 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -4.19655	SlogP: 3.78147	Reactive groups: 0

Topological Properties
Globularity: 0.090242	Sterimol/B1: 2.53718	Sterimol/B2: 3.16944	Sterimol/B3: 3.58476
Sterimol/B4: 7.16429	Sterimol/L: 14.8686

Surface and Volume Properties
Accessible surface: 531.687	Positive charged surface: 334.992	Negative charged surface: 196.695	Volume: 292.875
Hydrophobic surface: 499.243	Hydrophilic surface: 32.444

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.