MMsINC Database Search


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MMsINC code: MMs00634862

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NCc1ccccc1C)CCc1ccccc1

InChI:

InChI=1/C17H19NO/c1-14-7-5-6-10-16(14)13-18-17(19)12-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8198 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.71622	SlogP: 3.51039	Reactive groups: 0

Topological Properties
Globularity: 0.0689182	Sterimol/B1: 2.29356	Sterimol/B2: 3.69275	Sterimol/B3: 3.78323
Sterimol/B4: 6.09938	Sterimol/L: 16.6041

Surface and Volume Properties
Accessible surface: 530.478	Positive charged surface: 315.859	Negative charged surface: 214.619	Volume: 272.375
Hydrophobic surface: 483.142	Hydrophilic surface: 47.336

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.