MMsINC Database Search


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MMsINC code: MMs01951317

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

O(CC)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C15H15NO/c1-2-17-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9037 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.59082	SlogP: 4.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0771185	Sterimol/B1: 2.06842	Sterimol/B2: 4.21205	Sterimol/B3: 5.96307
Sterimol/B4: 5.96917	Sterimol/L: 12.4915

Surface and Volume Properties
Accessible surface: 462.428	Positive charged surface: 273.228	Negative charged surface: 179.578	Volume: 233.75
Hydrophobic surface: 426.99	Hydrophilic surface: 35.438

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.