MMsINC Database Search


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MMsINC code: MMs02213626

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7617 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.44657	SlogP: 3.17797	Reactive groups: 0

Topological Properties
Globularity: 0.0481216	Sterimol/B1: 2.74896	Sterimol/B2: 3.61594	Sterimol/B3: 3.61908
Sterimol/B4: 4.69734	Sterimol/L: 16.3642

Surface and Volume Properties
Accessible surface: 491.036	Positive charged surface: 329.146	Negative charged surface: 161.891	Volume: 256.375
Hydrophobic surface: 464.998	Hydrophilic surface: 26.038

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.