MMsINC Database Search


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MMsINC code: MMs00817114

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCC(CC2)C)ccc1

InChI:

InChI=1/C20H23N3O4/c1-14-8-10-22(11-9-14)19-7-6-16(23(25)26)13-18(19)20(24)21-15-4-3-5-17(12-15)27-2/h3-7,12-14H,8-11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.967 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.39226	SlogP: 4.092	Reactive groups: 0

Topological Properties
Globularity: 0.0786467	Sterimol/B1: 2.00331	Sterimol/B2: 3.44109	Sterimol/B3: 3.81056
Sterimol/B4: 12.2782	Sterimol/L: 13.6608

Surface and Volume Properties
Accessible surface: 627.673	Positive charged surface: 402.278	Negative charged surface: 225.394	Volume: 348.875
Hydrophobic surface: 482.23	Hydrophilic surface: 145.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.