MMsINC Database Search


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MMsINC code: MMs01152385

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)C)cc1)Cc1ccccc1C

InChI:

InChI=1/C21H25N3O2/c1-16-5-3-4-6-18(16)15-21(26)24-13-11-23(12-14-24)20-9-7-19(8-10-20)22-17(2)25/h3-10H,11-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.47 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.04045	SlogP: 2.84469	Reactive groups: 0

Topological Properties
Globularity: 0.0595666	Sterimol/B1: 2.52143	Sterimol/B2: 3.53298	Sterimol/B3: 3.75599
Sterimol/B4: 6.79527	Sterimol/L: 20.5155

Surface and Volume Properties
Accessible surface: 634.644	Positive charged surface: 418.624	Negative charged surface: 216.019	Volume: 354.625
Hydrophobic surface: 548.77	Hydrophilic surface: 85.874

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.