MMsINC Database Search


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MMsINC code: MMs00580056

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1nn(Cc2ccccc2)c(c1)C

InChI:

InChI=1/C20H21N3O2/c1-15-12-19(22-23(15)14-17-6-4-3-5-7-17)21-20(24)13-16-8-10-18(25-2)11-9-16/h3-12H,13-14H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7737 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.18932	SlogP: 3.69599	Reactive groups: 0

Topological Properties
Globularity: 0.0886583	Sterimol/B1: 2.11581	Sterimol/B2: 2.57544	Sterimol/B3: 6.14045
Sterimol/B4: 6.6037	Sterimol/L: 18.4893

Surface and Volume Properties
Accessible surface: 625.897	Positive charged surface: 411.123	Negative charged surface: 214.774	Volume: 336.875
Hydrophobic surface: 534.975	Hydrophilic surface: 90.922

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.