MMsINC Database Search


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MMsINC code: MMs00833825

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCC1)-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-2-8-14(9-3-1)17-19-16-11-5-4-10-15(16)18(20-17)21-12-6-7-13-21/h1-5,8-11H,6-7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.595 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.61113	SlogP: 3.897	Reactive groups: 0

Topological Properties
Globularity: 0.0653477	Sterimol/B1: 3.32733	Sterimol/B2: 3.42915	Sterimol/B3: 4.87303
Sterimol/B4: 7.24337	Sterimol/L: 13.2888

Surface and Volume Properties
Accessible surface: 515.651	Positive charged surface: 327.597	Negative charged surface: 177.739	Volume: 283.125
Hydrophobic surface: 476.208	Hydrophilic surface: 39.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.