MMsINC Database Search


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MMsINC code: MMs01524978

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccccc1CNC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO2/c1-3-13-8-10-14(11-9-13)17(19)18-12-15-6-4-5-7-16(15)20-2/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)=56.4586 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.33843	SlogP: 3.45397	Reactive groups: 0

Topological Properties
Globularity: 0.0975383	Sterimol/B1: 3.0494	Sterimol/B2: 3.67116	Sterimol/B3: 3.99142
Sterimol/B4: 5.64649	Sterimol/L: 15.7974

Surface and Volume Properties
Accessible surface: 552.004	Positive charged surface: 357.4	Negative charged surface: 194.604	Volume: 277.875
Hydrophobic surface: 480.833	Hydrophilic surface: 71.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.