MMsINC Database Search


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

MMsINC code: MMs02302464

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OCCNC(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H21NO/c19-12-11-18-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4136 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -2.81368	SlogP: 2.42224	Reactive groups: 0

Topological Properties
Globularity: 0.124579	Sterimol/B1: 2.16048	Sterimol/B2: 3.60336	Sterimol/B3: 4.61445
Sterimol/B4: 6.33835	Sterimol/L: 14.1808

Surface and Volume Properties
Accessible surface: 505.417	Positive charged surface: 321.766	Negative charged surface: 183.651	Volume: 275.625
Hydrophobic surface: 453.309	Hydrophilic surface: 52.108

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02302465
NCID-ZINC01666285