MMsINC Database Search


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MMsINC code: MMs03099194

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

OCC1CCN(C1)Cc1ccccc1

InChI:

InChI=1/C12H17NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7574 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -1.48073	SlogP: 1.7672	Reactive groups: 0

Topological Properties
Globularity: 0.0745461	Sterimol/B1: 2.59483	Sterimol/B2: 3.38155	Sterimol/B3: 3.83446
Sterimol/B4: 4.11414	Sterimol/L: 14.1159

Surface and Volume Properties
Accessible surface: 421.361	Positive charged surface: 308.098	Negative charged surface: 113.263	Volume: 207.375
Hydrophobic surface: 363.286	Hydrophilic surface: 58.075

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

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Ions/Tautomers related molecules

MMs03099195
PUBCHEM-ZINC04202932