MMsINC Database Search


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MMsINC code: MMs03924039

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N/C1CCCCC1

InChI:

InChI=1/C15H18N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h4-5,8-11,13,17H,1-3,6-7H2/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7289 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -3.2468	SlogP: 3.9195	Reactive groups: 0

Topological Properties
Globularity: 0.0931147	Sterimol/B1: 3.23718	Sterimol/B2: 3.29311	Sterimol/B3: 3.83152
Sterimol/B4: 4.80695	Sterimol/L: 13.7891

Surface and Volume Properties
Accessible surface: 456.145	Positive charged surface: 306.115	Negative charged surface: 144.777	Volume: 239.25
Hydrophobic surface: 389.967	Hydrophilic surface: 66.178

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.