MMsINC Database Search


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MMsINC code: MMs00629088

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCc1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H19NO/c1-13(2)15-8-10-16(11-9-15)17(19)18-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.962 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.80327	SlogP: 4.0064	Reactive groups: 0

Topological Properties
Globularity: 0.0691994	Sterimol/B1: 2.37474	Sterimol/B2: 2.82884	Sterimol/B3: 4.87449
Sterimol/B4: 5.93051	Sterimol/L: 15.4777

Surface and Volume Properties
Accessible surface: 530.417	Positive charged surface: 318.578	Negative charged surface: 211.84	Volume: 271.625
Hydrophobic surface: 443.939	Hydrophilic surface: 86.478

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.