MMsINC Database Search


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MMsINC code: MMs02004991

Type: Neutral
Formula: C₂₀H₂₁N₃O₄

SMILES:

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

InChI:

InChI=1/C20H21N3O4/c1-13(2)21-20(25)18(12-15-5-4-6-17(11-15)23(26)27)22-19(24)16-9-7-14(3)8-10-16/h4-13H,1-3H3,(H,21,25)(H,22,24)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.271 kcal/mol

Physical Properties
Molecular Weight: 367.405 g/mol	logS: -5.96142	SlogP: 3.19872	Reactive groups: 0

Topological Properties
Globularity: 0.064474	Sterimol/B1: 3.85082	Sterimol/B2: 4.26108	Sterimol/B3: 4.6416
Sterimol/B4: 6.38822	Sterimol/L: 17.5082

Surface and Volume Properties
Accessible surface: 620.15	Positive charged surface: 333.998	Negative charged surface: 286.152	Volume: 346.125
Hydrophobic surface: 460.917	Hydrophilic surface: 159.233

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.