MMsINC Database Search


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MMsINC code: MMs03018858

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(C(CNC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c1-17-12-15(13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2-11,15,17H,12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6359 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.16066	SlogP: 2.8725	Reactive groups: 0

Topological Properties
Globularity: 0.161779	Sterimol/B1: 2.17083	Sterimol/B2: 2.99557	Sterimol/B3: 4.32869
Sterimol/B4: 7.62063	Sterimol/L: 14.0973

Surface and Volume Properties
Accessible surface: 481.999	Positive charged surface: 309.761	Negative charged surface: 172.237	Volume: 253.125
Hydrophobic surface: 451.07	Hydrophilic surface: 30.929

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: no related molecules available.