MMsINC Database Search


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MMsINC code: MMs00239832

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O=C(N1CCCCC1)c1ccc(nc1)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.723 kcal/mol

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

Topological Properties
Globularity: 0.0414659	Sterimol/B1: 1.969	Sterimol/B2: 3.2948	Sterimol/B3: 3.38223
Sterimol/B4: 7.74782	Sterimol/L: 16.4452

Surface and Volume Properties
Accessible surface: 579.924	Positive charged surface: 406.336	Negative charged surface: 173.587	Volume: 318.25
Hydrophobic surface: 526.212	Hydrophilic surface: 53.712

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.