MMsINC Database Search


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MMsINC code: MMs02190057

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(Nc1c(cccc1C)C)c1ccccc1NC(=O)c1ccncc1

InChI:

InChI=1/C21H19N3O2/c1-14-6-5-7-15(2)19(14)24-21(26)17-8-3-4-9-18(17)23-20(25)16-10-12-22-13-11-16/h3-13H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.079 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.38766	SlogP: 4.20304	Reactive groups: 0

Topological Properties
Globularity: 0.0720087	Sterimol/B1: 2.32739	Sterimol/B2: 5.19078	Sterimol/B3: 5.89111
Sterimol/B4: 6.08498	Sterimol/L: 15.6274

Surface and Volume Properties
Accessible surface: 595.881	Positive charged surface: 367.177	Negative charged surface: 228.705	Volume: 334.875
Hydrophobic surface: 535.228	Hydrophilic surface: 60.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.