MMsINC Database Search


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MMsINC code: MMs02822444

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1Cc2c(CC1)cccc2-c1ccccc1

InChI:

InChI=1/C15H15N/c1-2-5-12(6-3-1)14-8-4-7-13-9-10-16-11-15(13)14/h1-8,16H,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8297 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.73563	SlogP: 3.26567	Reactive groups: 0

Topological Properties
Globularity: 0.0860366	Sterimol/B1: 3.01931	Sterimol/B2: 3.10347	Sterimol/B3: 3.63513
Sterimol/B4: 6.02727	Sterimol/L: 12.2628

Surface and Volume Properties
Accessible surface: 428.672	Positive charged surface: 279.216	Negative charged surface: 146.849	Volume: 224.375
Hydrophobic surface: 392.812	Hydrophilic surface: 35.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02822445
PUBCHEM-ZINC01843271