MMsINC Database Search


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MMsINC code: MMs02902295

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

N1CC(c2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C15H15N/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)15/h1-9,15-16H,10-11H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2506 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -2.95171	SlogP: 3.1881	Reactive groups: 0

Topological Properties
Globularity: 0.171003	Sterimol/B1: 3.41466	Sterimol/B2: 4.36213	Sterimol/B3: 4.70516
Sterimol/B4: 5.07598	Sterimol/L: 11.9247

Surface and Volume Properties
Accessible surface: 423.52	Positive charged surface: 274.133	Negative charged surface: 149.387	Volume: 222.625
Hydrophobic surface: 385.122	Hydrophilic surface: 38.398

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

MMs02902296
PUBCHEM-ZINC02568230