MMsINC Database Search


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MMsINC code: MMs02096772

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc2c(ncnc2Nc2cc(C)c(cc2)C)cc1OC

InChI:

InChI=1/C18H19N3O2/c1-11-5-6-13(7-12(11)2)21-18-14-8-16(22-3)17(23-4)9-15(14)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.422 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -5.1146	SlogP: 4.00744	Reactive groups: 0

Topological Properties
Globularity: 0.0240456	Sterimol/B1: 2.51366	Sterimol/B2: 3.54811	Sterimol/B3: 4.54401
Sterimol/B4: 6.66863	Sterimol/L: 17.3107

Surface and Volume Properties
Accessible surface: 566.866	Positive charged surface: 410.613	Negative charged surface: 151.417	Volume: 304.625
Hydrophobic surface: 478.62	Hydrophilic surface: 88.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.