MMsINC Database Search


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MMsINC code: MMs00076244

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C1C2=C(Nc3cc(C)c(cc3NC2c2cccnc2)C)CC(C1)(C)C

InChI:

InChI=1/C22H25N3O/c1-13-8-16-17(9-14(13)2)25-21(15-6-5-7-23-12-15)20-18(24-16)10-22(3,4)11-19(20)26/h5-9,12,21,24-25H,10-11H2,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.579 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.64144	SlogP: 5.01584	Reactive groups: 1

Topological Properties
Globularity: 0.147081	Sterimol/B1: 3.70174	Sterimol/B2: 4.47537	Sterimol/B3: 4.50484
Sterimol/B4: 6.75244	Sterimol/L: 14.4817

Surface and Volume Properties
Accessible surface: 578.157	Positive charged surface: 419.111	Negative charged surface: 159.045	Volume: 349.5
Hydrophobic surface: 463.599	Hydrophilic surface: 114.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.