MMsINC Database Search


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MMsINC code: MMs00249339

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN(CC1=Cc2cc(ccc2NC1=O)C)C(=O)N(C)C

InChI:

InChI=1/C22H23N3O4/c1-14-4-6-18-16(8-14)10-17(21(26)23-18)12-25(22(27)24(2)3)11-15-5-7-19-20(9-15)29-13-28-19/h4-10H,11-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=240.635 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.22351	SlogP: 3.50942	Reactive groups: 0

Topological Properties
Globularity: 0.0489078	Sterimol/B1: 3.25001	Sterimol/B2: 3.67072	Sterimol/B3: 4.81502
Sterimol/B4: 6.91073	Sterimol/L: 17.9306

Surface and Volume Properties
Accessible surface: 624.719	Positive charged surface: 443.944	Negative charged surface: 180.775	Volume: 364.625
Hydrophobic surface: 488.951	Hydrophilic surface: 135.768

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.