MMsINC Database Search


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MMsINC code: MMs01943334

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C)c1c(OC)c2cc([nH]c2cc1OC)C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C22H27N3O4/c1-6-25(7-2)15-10-8-14(9-11-15)23-22(26)18-12-16-17(24-18)13-19(27-3)21(29-5)20(16)28-4/h8-13,24H,6-7H2,1-5H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.666 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -4.53066	SlogP: 4.2922	Reactive groups: 0

Topological Properties
Globularity: 0.0236887	Sterimol/B1: 3.29849	Sterimol/B2: 3.35854	Sterimol/B3: 3.38608
Sterimol/B4: 7.75216	Sterimol/L: 20.11

Surface and Volume Properties
Accessible surface: 706.122	Positive charged surface: 529.919	Negative charged surface: 171.906	Volume: 394.125
Hydrophobic surface: 560.992	Hydrophilic surface: 145.13

Pharmacophoric Properties
Hydrogen bond donors: 2	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.