MMsINC Database Search


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MMsINC code: MMs00602456

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(N(CC)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H19NO/c1-3-18(4-2)17(19)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3085 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.50582	SlogP: 3.8356	Reactive groups: 0

Topological Properties
Globularity: 0.0308745	Sterimol/B1: 2.51495	Sterimol/B2: 3.04879	Sterimol/B3: 3.8297
Sterimol/B4: 5.70572	Sterimol/L: 16.3556

Surface and Volume Properties
Accessible surface: 499.829	Positive charged surface: 289.273	Negative charged surface: 200.213	Volume: 269.625
Hydrophobic surface: 430.546	Hydrophilic surface: 69.283

Pharmacophoric Properties
Hydrogen bond donors: 0	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.