MMsINC Database Search


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MMsINC code: MMs03319580

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

[nH]1c2c(c3c1cccc3)c(ccc2CC)C

InChI:

InChI=1/C15H15N/c1-3-11-9-8-10(2)14-12-6-4-5-7-13(12)16-15(11)14/h4-9,16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0422 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -4.67107	SlogP: 4.19189	Reactive groups: 0

Topological Properties
Globularity: 0.0459662	Sterimol/B1: 2.10543	Sterimol/B2: 3.37569	Sterimol/B3: 3.47399
Sterimol/B4: 6.98321	Sterimol/L: 12.2079

Surface and Volume Properties
Accessible surface: 434.616	Positive charged surface: 244.979	Negative charged surface: 178.439	Volume: 225.25
Hydrophobic surface: 400.007	Hydrophilic surface: 34.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.