MMsINC Database Search


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MMsINC code: MMs01283896

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H19N3O2/c24-20(18-10-9-15-5-1-2-6-16(15)21-18)22-17-7-3-4-8-19(17)23-11-13-25-14-12-23/h1-10H,11-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.362 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.31522	SlogP: 3.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0635185	Sterimol/B1: 3.17622	Sterimol/B2: 3.92513	Sterimol/B3: 4.3001
Sterimol/B4: 7.12061	Sterimol/L: 15.4219

Surface and Volume Properties
Accessible surface: 586.675	Positive charged surface: 381.593	Negative charged surface: 199.341	Volume: 322
Hydrophobic surface: 510.25	Hydrophilic surface: 76.425

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.