MMsINC Database Search


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MMsINC code: MMs01676012

Type: Neutral
Formula: C₂₂H₂₇N₃O₄

SMILES:

O(C(=O)c1c(C)c([nH]c1Cn1c2c(nc1CCC)cccc2)C(OCC)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1194 kcal/mol

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -4.50318	SlogP: 4.29339	Reactive groups: 0

Topological Properties
Globularity: 0.449243	Sterimol/B1: 2.08262	Sterimol/B2: 4.87569	Sterimol/B3: 6.74433
Sterimol/B4: 10.4275	Sterimol/L: 15.7013

Surface and Volume Properties
Accessible surface: 723.77	Positive charged surface: 485.386	Negative charged surface: 238.384	Volume: 393.125
Hydrophobic surface: 556.47	Hydrophilic surface: 167.3

Pharmacophoric Properties
Hydrogen bond donors: 1	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.