MMsINC Database Search


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MMsINC code: MMs01601357

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1N(CCC)C(=O)c2c3c1ccc1CCc(c13)cc2

InChI:

InChI=1/C17H15NO2/c1-2-9-18-16(19)12-7-5-10-3-4-11-6-8-13(17(18)20)15(12)14(10)11/h5-8H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9502 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -5.18739	SlogP: 2.94434	Reactive groups: 0

Topological Properties
Globularity: 0.0349219	Sterimol/B1: 2.46283	Sterimol/B2: 3.22909	Sterimol/B3: 4.83757
Sterimol/B4: 4.8388	Sterimol/L: 14.0465

Surface and Volume Properties
Accessible surface: 473.355	Positive charged surface: 293.626	Negative charged surface: 169.108	Volume: 256.125
Hydrophobic surface: 388.696	Hydrophilic surface: 84.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.