MMsINC Database Search


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MMsINC code: MMs00635247

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(NC(C)C)c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7329 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.61181	SlogP: 3.4918	Reactive groups: 0

Topological Properties
Globularity: 0.12169	Sterimol/B1: 2.71906	Sterimol/B2: 4.15339	Sterimol/B3: 4.89029
Sterimol/B4: 6.6034	Sterimol/L: 12.0918

Surface and Volume Properties
Accessible surface: 490.552	Positive charged surface: 298.729	Negative charged surface: 188.85	Volume: 254.75
Hydrophobic surface: 433.705	Hydrophilic surface: 56.847

Pharmacophoric Properties
Hydrogen bond donors: 1	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.