MMsINC Database Search


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MMsINC code: MMs01904690

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O\N=C(/CCCCC)\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C15H20N2O/c1-3-4-5-10-14(17-18)15-11(2)16-13-9-7-6-8-12(13)15/h6-9,16,18H,3-5,10H2,1-2H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1653 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.86309	SlogP: 4.23492	Reactive groups: 0

Topological Properties
Globularity: 0.0950281	Sterimol/B1: 2.25575	Sterimol/B2: 4.46809	Sterimol/B3: 5.73123
Sterimol/B4: 6.01236	Sterimol/L: 15.5105

Surface and Volume Properties
Accessible surface: 519.896	Positive charged surface: 348.23	Negative charged surface: 168.415	Volume: 262.375
Hydrophobic surface: 410.982	Hydrophilic surface: 108.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.