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MMsINC code: MMs03500419

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O=C1N(C)C(=O)NC(N(Cc2ccccc2)C)=C1Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C21H21N3O4/c1-23(13-15-6-4-3-5-7-15)18-17(19(25)24(2)21(28)22-18)12-14-8-10-16(11-9-14)20(26)27/h3-11H,12-13H2,1-2H3,(H,22,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.17 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.13597	SlogP: 2.71887	Reactive groups: 0

Topological Properties
Globularity: 0.167225	Sterimol/B1: 2.22355	Sterimol/B2: 3.51209	Sterimol/B3: 4.93017
Sterimol/B4: 9.63053	Sterimol/L: 15.0978

Surface and Volume Properties
Accessible surface: 604.152	Positive charged surface: 383.63	Negative charged surface: 220.521	Volume: 349.375
Hydrophobic surface: 430.994	Hydrophilic surface: 173.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03500420
PUBCHEM-ZINC06025418