MMsINC Database Search


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MMsINC code: MMs01274842

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

Oc1ccccc1CNC(C)c1ccccc1

InChI:

InChI=1/C15H17NO/c1-12(13-7-3-2-4-8-13)16-11-14-9-5-6-10-15(14)17/h2-10,12,16-17H,11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.34 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.85854	SlogP: 3.6049	Reactive groups: 0

Topological Properties
Globularity: 0.132064	Sterimol/B1: 2.11229	Sterimol/B2: 3.66121	Sterimol/B3: 3.75618
Sterimol/B4: 6.31007	Sterimol/L: 13.9901

Surface and Volume Properties
Accessible surface: 479.518	Positive charged surface: 292.225	Negative charged surface: 187.293	Volume: 243
Hydrophobic surface: 408.366	Hydrophilic surface: 71.152

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

MMs01274843
ENAMINE-ZINC02650148