MMsINC Database Search


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MMsINC code: MMs02337307

Type: Tautomer
Formula: C₁₅H₁₅N

SMILES:

N1(Cc2c(-c3c(C1)cccc3)cccc2)C

InChI:

InChI=1/C15H15N/c1-16-10-12-6-2-4-8-14(12)15-9-5-3-7-13(15)11-16/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4332 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.80511	SlogP: 3.8318	Reactive groups: 0

Topological Properties
Globularity: 0.132008	Sterimol/B1: 2.24125	Sterimol/B2: 2.79363	Sterimol/B3: 3.60501
Sterimol/B4: 7.73936	Sterimol/L: 11.7932

Surface and Volume Properties
Accessible surface: 412.079	Positive charged surface: 275.818	Negative charged surface: 133.62	Volume: 223.375
Hydrophobic surface: 391.051	Hydrophilic surface: 21.028

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

search links for this molecule:

Parent related molecule:

MMs02337306
NCID-ZINC01710062