MMsINC Database Search


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

MMsINC code: MMs02440297

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

OC1c2c(CCC(N)C1c1ccccc1)cccc2

InChI:

InChI=1/C17H19NO/c18-15-11-10-12-6-4-5-9-14(12)17(19)16(15)13-7-2-1-3-8-13/h1-9,15-17,19H,10-11,18H2/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.049 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -2.93683	SlogP: 2.87277	Reactive groups: 0

Topological Properties
Globularity: 0.146966	Sterimol/B1: 3.57121	Sterimol/B2: 3.58552	Sterimol/B3: 3.65281
Sterimol/B4: 5.77907	Sterimol/L: 13.9558

Surface and Volume Properties
Accessible surface: 468.588	Positive charged surface: 298.301	Negative charged surface: 170.287	Volume: 260.125
Hydrophobic surface: 403.113	Hydrophilic surface: 65.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02440298
NCID-ZINC05103960