MMsINC Database Search


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MMsINC code: MMs02697143

Type: Neutral
Formula: C₁₉H₁₇N₃

SMILES:

n1c2c(n(CC)c1Nc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C19H17N3/c1-2-22-18-10-6-5-9-17(18)21-19(22)20-16-12-11-14-7-3-4-8-15(14)13-16/h3-13H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8657 kcal/mol

Physical Properties
Molecular Weight: 287.366 g/mol	logS: -6.12574	SlogP: 5.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0272147	Sterimol/B1: 2.16769	Sterimol/B2: 2.49785	Sterimol/B3: 3.38766
Sterimol/B4: 8.13405	Sterimol/L: 16.3036

Surface and Volume Properties
Accessible surface: 531.91	Positive charged surface: 312.22	Negative charged surface: 211.133	Volume: 292.125
Hydrophobic surface: 481.041	Hydrophilic surface: 50.869

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.