MMsINC Database Search


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MMsINC code: MMs01702389

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1=NN(CCCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C22H25N3O3/c1-3-5-10-15-25-22(27)17-12-7-6-11-16(17)20(24-25)21(26)23-18-13-8-9-14-19(18)28-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.135 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -6.0189	SlogP: 4.0741	Reactive groups: 0

Topological Properties
Globularity: 0.0457169	Sterimol/B1: 2.75449	Sterimol/B2: 3.6111	Sterimol/B3: 3.62342
Sterimol/B4: 11.7504	Sterimol/L: 16.5787

Surface and Volume Properties
Accessible surface: 690.386	Positive charged surface: 463.492	Negative charged surface: 226.893	Volume: 374
Hydrophobic surface: 570.625	Hydrophilic surface: 119.761

Pharmacophoric Properties
Hydrogen bond donors: 1	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.