MMsINC Database Search


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MMsINC code: MMs00782114

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC2CC2)C1

InChI:

InChI=1/C18H19N3O2/c1-23-14-6-2-11(3-7-14)12-8-16-15(17(22)9-12)10-19-18(21-16)20-13-4-5-13/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2262 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.51625	SlogP: 2.97217	Reactive groups: 0

Topological Properties
Globularity: 0.0512736	Sterimol/B1: 2.33339	Sterimol/B2: 2.38233	Sterimol/B3: 4.72323
Sterimol/B4: 7.16091	Sterimol/L: 18.7481

Surface and Volume Properties
Accessible surface: 580.804	Positive charged surface: 408.375	Negative charged surface: 172.429	Volume: 302.125
Hydrophobic surface: 435.669	Hydrophilic surface: 145.135

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