MMsINC Database Search


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MMsINC code: MMs02797970

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(N1CCCCC1)c1ccc(nc1)Nc1cccc(C)c1C

InChI:

InChI=1/C19H23N3O/c1-14-7-6-8-17(15(14)2)21-18-10-9-16(13-20-18)19(23)22-11-4-3-5-12-22/h6-10,13H,3-5,11-12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.092 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.487	SlogP: 4.06814	Reactive groups: 0

Topological Properties
Globularity: 0.0413384	Sterimol/B1: 2.50699	Sterimol/B2: 3.60262	Sterimol/B3: 4.30352
Sterimol/B4: 5.18892	Sterimol/L: 17.6236

Surface and Volume Properties
Accessible surface: 575.668	Positive charged surface: 399.001	Negative charged surface: 176.666	Volume: 313.75
Hydrophobic surface: 521.583	Hydrophilic surface: 54.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.