MMsINC Database Search


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MMsINC code: MMs03699645

Type: Neutral
Formula: C₂₂H₂₇N₅O₃

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)N1CCN(CC1)c1ncccc1NCC

InChI:

InChI=1/C22H27N5O3/c1-4-23-16-6-5-7-24-21(16)26-8-10-27(11-9-26)22(28)18-12-15-13-19(29-2)20(30-3)14-17(15)25-18/h5-7,12-14,23,25H,4,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.801 kcal/mol

Physical Properties
Molecular Weight: 409.49 g/mol	logS: -3.01598	SlogP: 2.9743	Reactive groups: 0

Topological Properties
Globularity: 0.0802839	Sterimol/B1: 2.87805	Sterimol/B2: 3.06099	Sterimol/B3: 6.09125
Sterimol/B4: 7.50997	Sterimol/L: 19.0789

Surface and Volume Properties
Accessible surface: 708.06	Positive charged surface: 552.305	Negative charged surface: 150.515	Volume: 396.75
Hydrophobic surface: 595.831	Hydrophilic surface: 112.229

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.