MMsINC Database Search


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MMsINC code: MMs01514650

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NC(CC)CC)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H25N3O3/c1-3-18(4-2)23-19(26)15-25-20(27)22(24-21(25)28,16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-14,18H,3-4,15H2,1-2H3,(H,23,26)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1231 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.80082	SlogP: 3.0983	Reactive groups: 0

Topological Properties
Globularity: 0.167967	Sterimol/B1: 2.82908	Sterimol/B2: 4.98403	Sterimol/B3: 5.82791
Sterimol/B4: 6.56722	Sterimol/L: 16.0905

Surface and Volume Properties
Accessible surface: 648.78	Positive charged surface: 393.442	Negative charged surface: 255.338	Volume: 372.625
Hydrophobic surface: 516.744	Hydrophilic surface: 132.036

Pharmacophoric Properties
Hydrogen bond donors: 2	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.