MMsINC Database Search


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MMsINC code: MMs02135443

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(Nc1ccc(cc1)C)c1n(nc(c1)C(C)(C)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.693 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.99836	SlogP: 5.05602	Reactive groups: 0

Topological Properties
Globularity: 0.0618121	Sterimol/B1: 3.74942	Sterimol/B2: 4.03828	Sterimol/B3: 5.65166
Sterimol/B4: 7.05497	Sterimol/L: 16.5934

Surface and Volume Properties
Accessible surface: 643.374	Positive charged surface: 395.675	Negative charged surface: 247.699	Volume: 361.625
Hydrophobic surface: 544.66	Hydrophilic surface: 98.714

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.