MMsINC Database Search


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MMsINC code: MMs00338655

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(Cc1ccccc1)c1ccc(N(N=O)CCc2ccncc2)cc1

InChI:

InChI=1/C20H19N3O2/c24-22-23(15-12-17-10-13-21-14-11-17)19-6-8-20(9-7-19)25-16-18-4-2-1-3-5-18/h1-11,13-14H,12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.947 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.0042	SlogP: 4.65747	Reactive groups: 0

Topological Properties
Globularity: 0.0340678	Sterimol/B1: 3.5392	Sterimol/B2: 3.77318	Sterimol/B3: 4.6694
Sterimol/B4: 6.18173	Sterimol/L: 19.7797

Surface and Volume Properties
Accessible surface: 614.747	Positive charged surface: 356.896	Negative charged surface: 257.851	Volume: 328.625
Hydrophobic surface: 581.369	Hydrophilic surface: 33.378

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.