MMsINC Database Search


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MMsINC code: MMs00138098

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C19H19N3O3/c20-18(24)13-7-9-21(10-8-13)16(23)11-22-15-6-2-4-12-3-1-5-14(17(12)15)19(22)25/h1-6,13H,7-11H2,(H2,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.53 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.13526	SlogP: 1.5239	Reactive groups: 0

Topological Properties
Globularity: 0.0641126	Sterimol/B1: 3.618	Sterimol/B2: 3.62528	Sterimol/B3: 3.8187
Sterimol/B4: 6.15445	Sterimol/L: 17.1448

Surface and Volume Properties
Accessible surface: 571.439	Positive charged surface: 357.99	Negative charged surface: 202.629	Volume: 314.625
Hydrophobic surface: 402.904	Hydrophilic surface: 168.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.