MMsINC Database Search


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MMsINC code: MMs00099587

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(NCc1ccncc1)C1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H23N3O2/c24-19(14-16-4-2-1-3-5-16)23-12-8-18(9-13-23)20(25)22-15-17-6-10-21-11-7-17/h1-7,10-11,18H,8-9,12-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2386 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -2.47768	SlogP: 2.44547	Reactive groups: 0

Topological Properties
Globularity: 0.0550379	Sterimol/B1: 3.3713	Sterimol/B2: 4.07045	Sterimol/B3: 4.11035
Sterimol/B4: 5.77446	Sterimol/L: 19.7076

Surface and Volume Properties
Accessible surface: 627.579	Positive charged surface: 444.019	Negative charged surface: 183.56	Volume: 338.625
Hydrophobic surface: 542.744	Hydrophilic surface: 84.835

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.