MMsINC Database Search


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MMsINC code: MMs02610578

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c(cc(nc1C)N1CCc2c(C1)cccc2)-c1cccnc1

InChI:

InChI=1/C19H18N4/c1-14-21-18(16-7-4-9-20-12-16)11-19(22-14)23-10-8-15-5-2-3-6-17(15)13-23/h2-7,9,11-12H,8,10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.494 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -3.60751	SlogP: 3.67609	Reactive groups: 0

Topological Properties
Globularity: 0.0332195	Sterimol/B1: 2.02751	Sterimol/B2: 2.40524	Sterimol/B3: 4.04321
Sterimol/B4: 8.76175	Sterimol/L: 16.7095

Surface and Volume Properties
Accessible surface: 558.946	Positive charged surface: 379.965	Negative charged surface: 173.389	Volume: 303.5
Hydrophobic surface: 502.882	Hydrophilic surface: 56.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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.