MMsINC Database Search


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MMsINC code: MMs02641161

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC(C)c1ccccc1)c1cc2nc(C)c(nc2cc1)C

InChI:

InChI=1/C19H19N3O/c1-12-13(2)21-18-11-16(9-10-17(18)20-12)19(23)22-14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6283 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -3.5521	SlogP: 3.83314	Reactive groups: 0

Topological Properties
Globularity: 0.0349603	Sterimol/B1: 2.90565	Sterimol/B2: 3.54596	Sterimol/B3: 3.71935
Sterimol/B4: 5.65975	Sterimol/L: 17.3805

Surface and Volume Properties
Accessible surface: 577.815	Positive charged surface: 339.16	Negative charged surface: 238.655	Volume: 306.5
Hydrophobic surface: 488.69	Hydrophilic surface: 89.125

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.