MMsINC Database Search


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MMsINC code: MMs02176260

Type: Neutral
Formula: C₁₄H₁₃N

SMILES:

N1c2c(CC1c1ccccc1)cccc2

InChI:

InChI=1/C14H13N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-9,14-15H,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5461 kcal/mol

Physical Properties
Molecular Weight: 195.265 g/mol	logS: -3.13311	SlogP: 3.49137	Reactive groups: 0

Topological Properties
Globularity: 0.124389	Sterimol/B1: 2.64654	Sterimol/B2: 3.10275	Sterimol/B3: 4.1348
Sterimol/B4: 4.90305	Sterimol/L: 12.7518

Surface and Volume Properties
Accessible surface: 423.027	Positive charged surface: 249.215	Negative charged surface: 173.812	Volume: 208.125
Hydrophobic surface: 398.593	Hydrophilic surface: 24.434

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