MMsINC Database Search


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MMsINC code: MMs03235806

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

N(C=1c2c(N(CC=1C)C)cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2/c1-13-12-19(2)16-11-7-6-10-15(16)17(13)18-14-8-4-3-5-9-14/h3-11,18H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.977 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.61381	SlogP: 3.9795	Reactive groups: 0

Topological Properties
Globularity: 0.267628	Sterimol/B1: 2.06703	Sterimol/B2: 2.98363	Sterimol/B3: 4.51007
Sterimol/B4: 8.84383	Sterimol/L: 11.8804

Surface and Volume Properties
Accessible surface: 478.194	Positive charged surface: 321.935	Negative charged surface: 156.259	Volume: 265.125
Hydrophobic surface: 449.946	Hydrophilic surface: 28.248

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.