MMsINC Database Search


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MMsINC code: MMs01645518

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)CNc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H25N3O/c1-3-25(4-2)21-13-11-19(12-14-21)24-22(26)16-23-20-10-9-17-7-5-6-8-18(17)15-20/h5-15,23H,3-4,16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.562 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.63748	SlogP: 4.7366	Reactive groups: 0

Topological Properties
Globularity: 0.0118624	Sterimol/B1: 2.47002	Sterimol/B2: 2.78089	Sterimol/B3: 3.356
Sterimol/B4: 6.6005	Sterimol/L: 21.4256

Surface and Volume Properties
Accessible surface: 665.113	Positive charged surface: 418.94	Negative charged surface: 233.126	Volume: 361.125
Hydrophobic surface: 540.441	Hydrophilic surface: 124.672

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