MMsINC Database Search


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MMsINC code: MMs03351172

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccc1)CCCC

InChI:

InChI=1/C19H19N3O3/c1-2-3-12-22-14-9-5-4-8-13(14)17(23)16(19(22)25)18(24)21-15-10-6-7-11-20-15/h4-11,25H,2-3,12H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9825 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.10524	SlogP: 3.2927	Reactive groups: 1

Topological Properties
Globularity: 0.0557823	Sterimol/B1: 2.2789	Sterimol/B2: 2.35316	Sterimol/B3: 4.19871
Sterimol/B4: 9.97987	Sterimol/L: 15.735

Surface and Volume Properties
Accessible surface: 587.342	Positive charged surface: 370.22	Negative charged surface: 217.122	Volume: 319.875
Hydrophobic surface: 436.567	Hydrophilic surface: 150.775

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.