MMsINC Database Search


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MMsINC code: MMs00378994

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CC(=O)NCCNc1nc2cc(C)c(cc2cc1C)C)c1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-15-11-18-12-17(3)22(25-20(18)13-16(15)2)24-10-9-23-21(26)14-27-19-7-5-4-6-8-19/h4-8,11-13H,9-10,14H2,1-3H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6953 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.20674	SlogP: 3.76716	Reactive groups: 0

Topological Properties
Globularity: 0.00549084	Sterimol/B1: 2.51237	Sterimol/B2: 2.52024	Sterimol/B3: 3.90319
Sterimol/B4: 7.59453	Sterimol/L: 22.1654

Surface and Volume Properties
Accessible surface: 696.486	Positive charged surface: 443.894	Negative charged surface: 247.281	Volume: 369.25
Hydrophobic surface: 604.648	Hydrophilic surface: 91.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.