MMsINC Database Search


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MMsINC code: MMs00378995

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCNc1nc2cc(C)c(cc2cc1C)C

InChI:

InChI=1/C22H25N3O2/c1-14-11-18-12-16(3)21(25-20(18)13-15(14)2)23-9-10-24-22(26)17-5-7-19(27-4)8-6-17/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6427 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.1803	SlogP: 4.01056	Reactive groups: 0

Topological Properties
Globularity: 0.0065591	Sterimol/B1: 2.51237	Sterimol/B2: 2.51908	Sterimol/B3: 3.63943
Sterimol/B4: 7.96333	Sterimol/L: 20.2258

Surface and Volume Properties
Accessible surface: 686.91	Positive charged surface: 454.488	Negative charged surface: 227.112	Volume: 369.875
Hydrophobic surface: 602.311	Hydrophilic surface: 84.599

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.