MMsINC Database Search


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MMsINC code: MMs00236235

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O1c2c(N(Cc3ccc(cc3)C)C(=O)C1C)cccc2

InChI:

InChI=1/C17H17NO2/c1-12-7-9-14(10-8-12)11-18-15-5-3-4-6-16(15)20-13(2)17(18)19/h3-10,13H,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0429 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.24923	SlogP: 3.57552	Reactive groups: 0

Topological Properties
Globularity: 0.168782	Sterimol/B1: 2.38331	Sterimol/B2: 5.30772	Sterimol/B3: 5.35333
Sterimol/B4: 5.73182	Sterimol/L: 12.7431

Surface and Volume Properties
Accessible surface: 498.043	Positive charged surface: 305.521	Negative charged surface: 192.521	Volume: 267.25
Hydrophobic surface: 437.122	Hydrophilic surface: 60.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.