MMsINC Database Search


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

MMsINC code: MMs00273424

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O(C)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C17H21NO/c1-3-4-5-6-14-7-12-17(18-13-14)15-8-10-16(19-2)11-9-15/h7-13H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3425 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -4.79365	SlogP: 4.48987	Reactive groups: 0

Topological Properties
Globularity: 0.0322528	Sterimol/B1: 2.42543	Sterimol/B2: 3.28369	Sterimol/B3: 4.2062
Sterimol/B4: 4.30945	Sterimol/L: 19.4835

Surface and Volume Properties
Accessible surface: 539.509	Positive charged surface: 385.254	Negative charged surface: 149.076	Volume: 276.25
Hydrophobic surface: 493.36	Hydrophilic surface: 46.149

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.