MMsINC Database Search


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MMsINC code: MMs02860446

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1CCc2c(-c3c(C1)cccc3)cccc2

InChI:

InChI=1/C15H15N/c1-3-7-14-12(5-1)9-10-16-11-13-6-2-4-8-15(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)=71.0607 kcal/mol

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

Topological Properties
Globularity: 0.18047	Sterimol/B1: 3.35698	Sterimol/B2: 3.5223	Sterimol/B3: 3.87048
Sterimol/B4: 5.84101	Sterimol/L: 12.1297

Surface and Volume Properties
Accessible surface: 412.106	Positive charged surface: 268.271	Negative charged surface: 141.592	Volume: 221.625
Hydrophobic surface: 376.32	Hydrophilic surface: 35.786

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

MMs02860447
PUBCHEM-ZINC02034096