MMsINC Database Search


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

MMsINC code: MMs02334761

Type: Neutral
Formula: C₁₇H₂₉NO

SMILES:

Oc1ccc(cc1CN(C)C)C(CCCCCC)C

InChI:

InChI=1/C17H29NO/c1-5-6-7-8-9-14(2)15-10-11-17(19)16(12-15)13-18(3)4/h10-12,14,19H,5-9,13H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1407 kcal/mol

Physical Properties
Molecular Weight: 263.425 g/mol	logS: -4.97484	SlogP: 4.7941	Reactive groups: 0

Topological Properties
Globularity: 0.0623273	Sterimol/B1: 3.05419	Sterimol/B2: 3.22806	Sterimol/B3: 4.83591
Sterimol/B4: 5.81865	Sterimol/L: 18.8854

Surface and Volume Properties
Accessible surface: 575.768	Positive charged surface: 464.33	Negative charged surface: 111.438	Volume: 305.125
Hydrophobic surface: 488.687	Hydrophilic surface: 87.081

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

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

MMs02334762
NCID-ZINC01706348