MMsINC Database Search


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MMsINC code: MMs00509637

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C1CC1

InChI:

InChI=1/C15H16N2O/c18-15(10-5-6-10)17-8-7-14-12(9-17)11-3-1-2-4-13(11)16-14/h1-4,10,16H,5-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6261 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.36057	SlogP: 2.72897	Reactive groups: 0

Topological Properties
Globularity: 0.0504871	Sterimol/B1: 2.42693	Sterimol/B2: 3.21238	Sterimol/B3: 3.46545
Sterimol/B4: 6.02353	Sterimol/L: 14.798

Surface and Volume Properties
Accessible surface: 470.681	Positive charged surface: 303.191	Negative charged surface: 161.647	Volume: 243.625
Hydrophobic surface: 367.068	Hydrophilic surface: 103.613

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