MMsINC Database Search


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MMsINC code: MMs01373021

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C(=O)c1ccccc1Nc1cccc(C)c1C)CC(=O)NC(=O)NC(C)(C)C

InChI:

InChI=1/C22H27N3O4/c1-14-9-8-12-17(15(14)2)23-18-11-7-6-10-16(18)20(27)29-13-19(26)24-21(28)25-22(3,4)5/h6-12,23H,13H2,1-5H3,(H2,24,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.387 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -5.40405	SlogP: 3.82814	Reactive groups: 0

Topological Properties
Globularity: 0.0556342	Sterimol/B1: 2.29608	Sterimol/B2: 4.04272	Sterimol/B3: 4.57931
Sterimol/B4: 10.8038	Sterimol/L: 18.3147

Surface and Volume Properties
Accessible surface: 705.889	Positive charged surface: 454.88	Negative charged surface: 251.009	Volume: 390.5
Hydrophobic surface: 537.893	Hydrophilic surface: 167.996

Pharmacophoric Properties
Hydrogen bond donors: 3	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.