MMsINC Database Search


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MMsINC code: MMs01965011

Type: Neutral
Formula: C₂₂H₂₅N₃O₅

SMILES:

O(C)c1cc2c(N(CC(=O)Nc3ccc(cc3)CC)C(=O)N(CC)C2=O)cc1OC

InChI:

InChI=1/C22H25N3O5/c1-5-14-7-9-15(10-8-14)23-20(26)13-25-17-12-19(30-4)18(29-3)11-16(17)21(27)24(6-2)22(25)28/h7-12H,5-6,13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0883 kcal/mol

Physical Properties
Molecular Weight: 411.458 g/mol	logS: -5.13946	SlogP: 3.30697	Reactive groups: 0

Topological Properties
Globularity: 0.0988993	Sterimol/B1: 3.39962	Sterimol/B2: 4.95458	Sterimol/B3: 6.36319
Sterimol/B4: 7.31734	Sterimol/L: 18.1705

Surface and Volume Properties
Accessible surface: 704.917	Positive charged surface: 503.19	Negative charged surface: 201.727	Volume: 387.5
Hydrophobic surface: 548.059	Hydrophilic surface: 156.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.