MMsINC Database Search


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MMsINC code: MMs01144317

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)NC(CC)C)-c1ccc([N+](=O)[O-])cc
1

InChI:

InChI=1/C21H22N4O4/c1-4-14(2)22-21(26)20-13-19(15-5-11-18(29-3)12-6-15)23-24(20)16-7-9-17(10-8-16)25(27)28/h5-14H,4H2,1-3H3,(H,22,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.239 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -5.92982	SlogP: 3.9844	Reactive groups: 0

Topological Properties
Globularity: 0.0577139	Sterimol/B1: 2.05089	Sterimol/B2: 2.49893	Sterimol/B3: 5.53333
Sterimol/B4: 11.9735	Sterimol/L: 18.0787

Surface and Volume Properties
Accessible surface: 679.803	Positive charged surface: 386.814	Negative charged surface: 292.989	Volume: 369.5
Hydrophobic surface: 503.085	Hydrophilic surface: 176.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.