MMsINC Database Search


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MMsINC code: MMs02670752

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

O=C1CC(CCC1)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C15H17NO/c1-16-14-8-3-2-5-12(14)10-15(16)11-6-4-7-13(17)9-11/h2-3,5,8,10-11H,4,6-7,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4209 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.27887	SlogP: 3.7642	Reactive groups: 0

Topological Properties
Globularity: 0.0826679	Sterimol/B1: 1.97681	Sterimol/B2: 2.95152	Sterimol/B3: 3.81212
Sterimol/B4: 6.78663	Sterimol/L: 13.9087

Surface and Volume Properties
Accessible surface: 451.232	Positive charged surface: 289.71	Negative charged surface: 155.962	Volume: 235.625
Hydrophobic surface: 404.346	Hydrophilic surface: 46.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.