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NCID-ZINC01631189

MMsINC code: MMs02276224

Type: Neutral
Formula: C₁₂H₁₅NO

SMILES:

OCCN(Cc1ccccc1)CC#C

InChI:

InChI=1/C12H15NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h1,3-7,14H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6883 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 189.258 g/mol	logS: -1.97244	SlogP: 1.38051	Reactive groups: 0

Topological Properties
Globularity: 0.135244	Sterimol/B1: 2.28646	Sterimol/B2: 3.09709	Sterimol/B3: 3.74731
Sterimol/B4: 6.64674	Sterimol/L: 11.8832

Surface and Volume Properties
Accessible surface: 421.11	Positive charged surface: 274.285	Negative charged surface: 146.825	Volume: 208.125
Hydrophobic surface: 357.614	Hydrophilic surface: 63.496

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02276225
NCID-ZINC01631189