MMsINC Database Search


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MMsINC code: MMs00153559

Type: Neutral
Formula: C₂₂H₂₇N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1)CCC

InChI:

InChI=1/C22H27N3O2/c1-2-6-22(27)25-15-13-24(14-16-25)20-11-9-19(10-12-20)23-21(26)17-18-7-4-3-5-8-18/h3-5,7-12H,2,6,13-17H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.058 kcal/mol

Physical Properties
Molecular Weight: 365.477 g/mol	logS: -4.28352	SlogP: 3.31647	Reactive groups: 0

Topological Properties
Globularity: 0.0352293	Sterimol/B1: 2.89911	Sterimol/B2: 2.98561	Sterimol/B3: 4.79415
Sterimol/B4: 6.28645	Sterimol/L: 21.8223

Surface and Volume Properties
Accessible surface: 676.177	Positive charged surface: 474.404	Negative charged surface: 201.774	Volume: 373.375
Hydrophobic surface: 574.117	Hydrophilic surface: 102.06

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.