MMsINC Database Search


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MMsINC code: MMs03639404

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)NN=C1CCCCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.099 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.87048	SlogP: 3.9888	Reactive groups: 0

Topological Properties
Globularity: 0.0176191	Sterimol/B1: 3.02387	Sterimol/B2: 3.22816	Sterimol/B3: 3.36682
Sterimol/B4: 6.48369	Sterimol/L: 20.5685

Surface and Volume Properties
Accessible surface: 624.556	Positive charged surface: 369.637	Negative charged surface: 254.919	Volume: 331.125
Hydrophobic surface: 525.13	Hydrophilic surface: 99.426

Pharmacophoric Properties
Hydrogen bond donors: 2	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.