MMsINC Database Search


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MMsINC code: MMs01949046

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8767 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.5442	SlogP: 3.08687	Reactive groups: 0

Topological Properties
Globularity: 0.0587559	Sterimol/B1: 2.25975	Sterimol/B2: 2.39122	Sterimol/B3: 5.52362
Sterimol/B4: 6.5367	Sterimol/L: 19.3994

Surface and Volume Properties
Accessible surface: 607.709	Positive charged surface: 410.656	Negative charged surface: 197.053	Volume: 307
Hydrophobic surface: 501.784	Hydrophilic surface: 105.925

Pharmacophoric Properties
Hydrogen bond donors: 3	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.