MMsINC Database Search


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MMsINC code: MMs01625476

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCc1ccc(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO/c1-3-14-8-10-16(11-9-14)17(19)18-12-15-6-4-13(2)5-7-15/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8837 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.76197	SlogP: 3.75379	Reactive groups: 0

Topological Properties
Globularity: 0.0498798	Sterimol/B1: 2.46034	Sterimol/B2: 2.97533	Sterimol/B3: 4.34611
Sterimol/B4: 6.31568	Sterimol/L: 17.1551

Surface and Volume Properties
Accessible surface: 533.588	Positive charged surface: 325.129	Negative charged surface: 208.459	Volume: 270.875
Hydrophobic surface: 464.301	Hydrophilic surface: 69.287

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.