MMsINC Database Search


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MMsINC code: MMs00797325

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

o1c2c(cc1C(=O)NC(CC)C)c1c(cc2)cccc1

InChI:

InChI=1/C17H17NO2/c1-3-11(2)18-17(19)16-10-14-13-7-5-4-6-12(13)8-9-15(14)20-16/h4-11H,3H2,1-2H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4587 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -5.86333	SlogP: 4.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0479581	Sterimol/B1: 2.2316	Sterimol/B2: 3.45818	Sterimol/B3: 5.1809
Sterimol/B4: 5.3048	Sterimol/L: 16.2506

Surface and Volume Properties
Accessible surface: 521.103	Positive charged surface: 306.331	Negative charged surface: 198.204	Volume: 268.75
Hydrophobic surface: 433.256	Hydrophilic surface: 87.847

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.