MMsINC Database Search


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MMsINC code: MMs02610580

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c(cc(nc1C)NC(C)c1ccccc1)-c1cccnc1

InChI:

InChI=1/C18H18N4/c1-13(15-7-4-3-5-8-15)20-18-11-17(21-14(2)22-18)16-9-6-10-19-12-16/h3-13H,1-2H3,(H,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2533 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.6199	SlogP: 4.11562	Reactive groups: 0

Topological Properties
Globularity: 0.0559189	Sterimol/B1: 2.16643	Sterimol/B2: 2.91813	Sterimol/B3: 4.32434
Sterimol/B4: 9.20152	Sterimol/L: 16.4815

Surface and Volume Properties
Accessible surface: 560.369	Positive charged surface: 356.156	Negative charged surface: 198.621	Volume: 296.5
Hydrophobic surface: 471.448	Hydrophilic surface: 88.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.