MMsINC Database Search


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MMsINC code: MMs00826197

Type: Neutral
Formula: C₂₁H₂₃N₃O₄

SMILES:

O=C(N\C(=C\c1cc([N+](=O)[O-])ccc1)\C(=O)NCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O4/c1-14(2)13-22-21(26)19(12-16-5-4-6-18(11-16)24(27)28)23-20(25)17-9-7-15(3)8-10-17/h4-12,14H,13H2,1-3H3,(H,22,26)(H,23,25)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.402 kcal/mol

Physical Properties
Molecular Weight: 381.432 g/mol	logS: -6.03775	SlogP: 3.44632	Reactive groups: 0

Topological Properties
Globularity: 0.0636017	Sterimol/B1: 2.1134	Sterimol/B2: 3.25455	Sterimol/B3: 3.87604
Sterimol/B4: 12.4285	Sterimol/L: 17.2454

Surface and Volume Properties
Accessible surface: 656.217	Positive charged surface: 351.904	Negative charged surface: 304.313	Volume: 364.5
Hydrophobic surface: 477.608	Hydrophilic surface: 178.609

Pharmacophoric Properties
Hydrogen bond donors: 2	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.