MMsINC Database Search


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MMsINC code: MMs00477340

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O2/c1-12(18-20-15-5-3-4-6-16(15)21-18)19-17(22)11-13-7-9-14(23-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4419 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.98949	SlogP: 3.08687	Reactive groups: 0

Topological Properties
Globularity: 0.0477337	Sterimol/B1: 2.23759	Sterimol/B2: 2.71836	Sterimol/B3: 4.32458
Sterimol/B4: 6.0518	Sterimol/L: 19.9287

Surface and Volume Properties
Accessible surface: 596.093	Positive charged surface: 395.034	Negative charged surface: 201.058	Volume: 305
Hydrophobic surface: 493.006	Hydrophilic surface: 103.087

Pharmacophoric Properties
Hydrogen bond donors: 3	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.