MMsINC Database Search


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MMsINC code: MMs02390069

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=Cc1cc2CCCN3CCCc(c1)c23

InChI:

InChI=1/C13H15NO/c15-9-10-7-11-3-1-5-14-6-2-4-12(8-10)13(11)14/h7-9H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1624 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.08968	SlogP: 2.19784	Reactive groups: 1

Topological Properties
Globularity: 0.08685	Sterimol/B1: 2.89373	Sterimol/B2: 2.9432	Sterimol/B3: 3.5022
Sterimol/B4: 6.11161	Sterimol/L: 11.171

Surface and Volume Properties
Accessible surface: 403.612	Positive charged surface: 305.3	Negative charged surface: 98.3122	Volume: 205.5
Hydrophobic surface: 326.489	Hydrophilic surface: 77.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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.