MMsINC Database Search


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MMsINC code: MMs00416940

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O=C1c2c(N(CC(=O)Nc3ccc(cc3)C(=O)N3CCCC3)C1=O)cccc2

InChI:

InChI=1/C21H19N3O4/c25-18(13-24-17-6-2-1-5-16(17)19(26)21(24)28)22-15-9-7-14(8-10-15)20(27)23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.292 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.52368	SlogP: 2.0906	Reactive groups: 0

Topological Properties
Globularity: 0.046758	Sterimol/B1: 2.3381	Sterimol/B2: 3.24431	Sterimol/B3: 4.94361
Sterimol/B4: 6.62597	Sterimol/L: 19.0058

Surface and Volume Properties
Accessible surface: 631.324	Positive charged surface: 382.968	Negative charged surface: 248.356	Volume: 349.625
Hydrophobic surface: 462.185	Hydrophilic surface: 169.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.