MMsINC Database Search


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MMsINC code: MMs01255644

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C20H21N3O2/c24-20(13-15-14-21-19-4-2-1-3-18(15)19)22-16-5-7-17(8-6-16)23-9-11-25-12-10-23/h1-8,14,21H,9-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.984 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -3.92513	SlogP: 3.18567	Reactive groups: 0

Topological Properties
Globularity: 0.0857399	Sterimol/B1: 2.47157	Sterimol/B2: 4.11998	Sterimol/B3: 4.27712
Sterimol/B4: 7.00467	Sterimol/L: 17.5971

Surface and Volume Properties
Accessible surface: 605.726	Positive charged surface: 417.979	Negative charged surface: 183.103	Volume: 327
Hydrophobic surface: 499.171	Hydrophilic surface: 106.555

Pharmacophoric Properties
Hydrogen bond donors: 2	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.