MMsINC Database Search


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MMsINC code: MMs02020889

Type: Neutral
Formula: C₂₀H₁₉N₃O₃

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H19N3O3/c24-20(14-6-8-15(9-7-14)23(25)26)21-12-13-5-10-19-17(11-13)16-3-1-2-4-18(16)22-19/h5-11,22H,1-4,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7736 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -5.46785	SlogP: 4.15124	Reactive groups: 0

Topological Properties
Globularity: 0.0770083	Sterimol/B1: 2.70084	Sterimol/B2: 4.47532	Sterimol/B3: 4.90188
Sterimol/B4: 5.12571	Sterimol/L: 18.6577

Surface and Volume Properties
Accessible surface: 618.85	Positive charged surface: 354.372	Negative charged surface: 257.99	Volume: 325.875
Hydrophobic surface: 461.999	Hydrophilic surface: 156.851

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.