MMsINC Database Search


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MMsINC code: MMs01271985

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)c1c2c([nH]c1C)cccc2)=O

InChI:

InChI=1/C22H20N2O4/c1-14-21(17-5-2-3-6-18(17)23-14)19(25)13-28-22(27)15-8-10-16(11-9-15)24-12-4-7-20(24)26/h2-3,5-6,8-11,23H,4,7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3508 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.79778	SlogP: 3.64282	Reactive groups: 0

Topological Properties
Globularity: 0.0438433	Sterimol/B1: 2.08071	Sterimol/B2: 3.43983	Sterimol/B3: 4.95062
Sterimol/B4: 8.4304	Sterimol/L: 20.5434

Surface and Volume Properties
Accessible surface: 658.967	Positive charged surface: 384.761	Negative charged surface: 269.386	Volume: 356.25
Hydrophobic surface: 526.608	Hydrophilic surface: 132.359

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.