MMsINC Database Search


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MMsINC code: MMs02610698

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c(cc(nc1C)N1CCc2c(C1)cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4137 kcal/mol

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

Topological Properties
Globularity: 0.035168	Sterimol/B1: 2.01607	Sterimol/B2: 2.44195	Sterimol/B3: 4.02604
Sterimol/B4: 9.40306	Sterimol/L: 16.7128

Surface and Volume Properties
Accessible surface: 555.6	Positive charged surface: 380.962	Negative charged surface: 169.046	Volume: 302.875
Hydrophobic surface: 500.918	Hydrophilic surface: 54.682

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.