MMsINC Database Search


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MMsINC code: MMs00115377

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C1Nc2c(NC1CC(=O)Nc1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C18H19N3O2/c1-11-7-8-13(9-12(11)2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h3-9,16,20H,10H2,1-2H3,(H,19,22)(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.146 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.35846	SlogP: 3.06484	Reactive groups: 0

Topological Properties
Globularity: 0.0828613	Sterimol/B1: 2.38283	Sterimol/B2: 4.90258	Sterimol/B3: 5.02237
Sterimol/B4: 5.21244	Sterimol/L: 15.8571

Surface and Volume Properties
Accessible surface: 569.58	Positive charged surface: 347.833	Negative charged surface: 221.746	Volume: 300.375
Hydrophobic surface: 448.664	Hydrophilic surface: 120.916

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.