MMsINC Database Search


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MMsINC code: MMs00112021

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(C)c1ccc(cc1C)C)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-12-9-10-16(13(2)11-12)14(3)18-17(19)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7441 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.57396	SlogP: 3.88994	Reactive groups: 0

Topological Properties
Globularity: 0.0562875	Sterimol/B1: 2.50444	Sterimol/B2: 2.96525	Sterimol/B3: 4.2404
Sterimol/B4: 6.56989	Sterimol/L: 15.0991

Surface and Volume Properties
Accessible surface: 511.245	Positive charged surface: 289.096	Negative charged surface: 222.148	Volume: 269.125
Hydrophobic surface: 458.494	Hydrophilic surface: 52.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.