MMsINC Database Search


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MMsINC code: MMs03217908

Type: Neutral
Formula: C₁₅H₁₆N₂

SMILES:

NC1CCN(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H16N2/c16-14-10-11-17(12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,14H,10-11,16H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8473 kcal/mol

Physical Properties
Molecular Weight: 224.307 g/mol	logS: -3.15168	SlogP: 3.3237	Reactive groups: 0

Topological Properties
Globularity: 0.136167	Sterimol/B1: 3.47606	Sterimol/B2: 3.91977	Sterimol/B3: 4.86646
Sterimol/B4: 5.14046	Sterimol/L: 12.5743

Surface and Volume Properties
Accessible surface: 440.35	Positive charged surface: 284.511	Negative charged surface: 155.84	Volume: 236
Hydrophobic surface: 382.644	Hydrophilic surface: 57.706

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

MMs03217909
PUBCHEM-ZINC05162426