MMsINC Database Search


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MMsINC code: MMs00978071

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1cc(ccc1)C(OCC)=O)CCC

InChI:

InChI=1/C21H22N2O4/c1-3-11-23-13-15-8-6-10-17(18(15)20(23)25)19(24)22-16-9-5-7-14(12-16)21(26)27-4-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1417 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.75533	SlogP: 3.7478	Reactive groups: 0

Topological Properties
Globularity: 0.0453179	Sterimol/B1: 2.11506	Sterimol/B2: 2.53754	Sterimol/B3: 4.46666
Sterimol/B4: 10.4076	Sterimol/L: 17.0703

Surface and Volume Properties
Accessible surface: 664.73	Positive charged surface: 443.228	Negative charged surface: 221.501	Volume: 356.25
Hydrophobic surface: 521.371	Hydrophilic surface: 143.359

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