MMsINC Database Search


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MMsINC code: MMs02865725

Type: Neutral
Formula: C₁₄H₁₇NO

SMILES:

OCCNC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H17NO/c1-11(15-8-9-16)13-7-6-12-4-2-3-5-14(12)10-13/h2-7,10-11,15-16H,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6419 kcal/mol

Physical Properties
Molecular Weight: 215.296 g/mol	logS: -3.12793	SlogP: 2.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0904341	Sterimol/B1: 2.1248	Sterimol/B2: 2.53553	Sterimol/B3: 5.08389
Sterimol/B4: 5.37707	Sterimol/L: 14.276

Surface and Volume Properties
Accessible surface: 467.361	Positive charged surface: 303.287	Negative charged surface: 153.817	Volume: 229.5
Hydrophobic surface: 384.719	Hydrophilic surface: 82.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02865726
PUBCHEM-ZINC02048271