MMsINC Database Search


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MMsINC code: MMs00064268

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(N(Cc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO/c1-13-8-10-15(11-9-13)16(18)17(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2252 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.66684	SlogP: 3.53362	Reactive groups: 0

Topological Properties
Globularity: 0.103058	Sterimol/B1: 3.05068	Sterimol/B2: 3.74567	Sterimol/B3: 4.801
Sterimol/B4: 4.89765	Sterimol/L: 14.2325

Surface and Volume Properties
Accessible surface: 483.046	Positive charged surface: 300.391	Negative charged surface: 182.655	Volume: 254.25
Hydrophobic surface: 447.036	Hydrophilic surface: 36.01

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.