MMsINC Database Search


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MMsINC code: MMs03383775

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1c2c(CCCC2)c(NC)c2cc(ccc12)C

InChI:

InChI=1/C15H18N2/c1-10-7-8-14-12(9-10)15(16-2)11-5-3-4-6-13(11)17-14/h7-9H,3-6H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8798 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.33261	SlogP: 3.46366	Reactive groups: 0

Topological Properties
Globularity: 0.0547294	Sterimol/B1: 2.91041	Sterimol/B2: 3.11817	Sterimol/B3: 4.94745
Sterimol/B4: 5.30256	Sterimol/L: 13.343

Surface and Volume Properties
Accessible surface: 452.443	Positive charged surface: 333.868	Negative charged surface: 114.46	Volume: 240.75
Hydrophobic surface: 417.019	Hydrophilic surface: 35.424

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: no related molecules available.