MMsINC Database Search


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MMsINC code: MMs03233048

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C18H19N3O/c1-2-3-12-21-17-7-5-4-6-16(17)20-18(21)19-13-14-8-10-15(22)11-9-14/h4-11,13,22H,2-3,12H2,1H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7015 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.90732	SlogP: 4.559	Reactive groups: 0

Topological Properties
Globularity: 0.0387037	Sterimol/B1: 2.1522	Sterimol/B2: 2.52195	Sterimol/B3: 4.10154
Sterimol/B4: 10.2445	Sterimol/L: 16.3125

Surface and Volume Properties
Accessible surface: 577.596	Positive charged surface: 370.778	Negative charged surface: 206.818	Volume: 301.875
Hydrophobic surface: 455.371	Hydrophilic surface: 122.225

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.