MMsINC Database Search


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MMsINC code: MMs02054890

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

O=C1N(CC(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H21N3O4/c1-12-5-7-17(8-14(12)3)22-11-16(10-19(22)24)21-20(25)15-6-4-13(2)18(9-15)23(26)27/h4-9,16H,10-11H2,1-3H3,(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.121 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.35075	SlogP: 3.05536	Reactive groups: 0

Topological Properties
Globularity: 0.0664818	Sterimol/B1: 3.13888	Sterimol/B2: 3.39459	Sterimol/B3: 4.94109
Sterimol/B4: 7.21172	Sterimol/L: 18.5556

Surface and Volume Properties
Accessible surface: 634.592	Positive charged surface: 342.362	Negative charged surface: 292.23	Volume: 344.875
Hydrophobic surface: 491.087	Hydrophilic surface: 143.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.