MMsINC Database Search


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MMsINC code: MMs00231196

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O=C1N(CCC(=O)Nc2ccccc2C(=O)N2CCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C22H21N3O4/c26-19(11-14-25-21(28)15-7-1-2-8-16(15)22(25)29)23-18-10-4-3-9-17(18)20(27)24-12-5-6-13-24/h1-4,7-10H,5-6,11-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9922 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -4.4056	SlogP: 2.5474	Reactive groups: 0

Topological Properties
Globularity: 0.0405172	Sterimol/B1: 3.07974	Sterimol/B2: 4.13986	Sterimol/B3: 4.89526
Sterimol/B4: 7.63534	Sterimol/L: 19.0363

Surface and Volume Properties
Accessible surface: 660.89	Positive charged surface: 418.753	Negative charged surface: 242.137	Volume: 364
Hydrophobic surface: 524.742	Hydrophilic surface: 136.148

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.