MMsINC Database Search


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MMsINC code: MMs01234309

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)Nc1c(cccc1C(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.473 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -6.35999	SlogP: 4.6877	Reactive groups: 0

Topological Properties
Globularity: 0.122656	Sterimol/B1: 3.17035	Sterimol/B2: 3.17209	Sterimol/B3: 5.0337
Sterimol/B4: 8.33227	Sterimol/L: 15.9994

Surface and Volume Properties
Accessible surface: 630.105	Positive charged surface: 401.231	Negative charged surface: 228.873	Volume: 365.75
Hydrophobic surface: 468.561	Hydrophilic surface: 161.544

Pharmacophoric Properties
Hydrogen bond donors: 1	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.