MMsINC Database Search


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MMsINC code: MMs03171198

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(C)c1ccc(NCC(C)c2ccccc2)cc1

InChI:

InChI=1/C17H19NO/c1-13(15-6-4-3-5-7-15)12-18-17-10-8-16(9-11-17)14(2)19/h3-11,13,18H,12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9492 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.52475	SlogP: 4.1048	Reactive groups: 0

Topological Properties
Globularity: 0.0536141	Sterimol/B1: 2.37764	Sterimol/B2: 2.43523	Sterimol/B3: 4.67713
Sterimol/B4: 5.97261	Sterimol/L: 16.1107

Surface and Volume Properties
Accessible surface: 523.615	Positive charged surface: 307.832	Negative charged surface: 215.783	Volume: 272.25
Hydrophobic surface: 451.526	Hydrophilic surface: 72.089

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.