MMsINC Database Search


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MMsINC code: MMs00908522

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1)c1ccccc1)CC(=O)NCCC(C)C

InChI:

InChI=1/C22H25N3O2/c1-16(2)12-13-23-20(26)15-25-19-11-7-6-10-18(19)22(24-14-21(25)27)17-8-4-3-5-9-17/h3-11,16H,12-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.934 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.52939	SlogP: 3.0329	Reactive groups: 0

Topological Properties
Globularity: 0.056875	Sterimol/B1: 3.12812	Sterimol/B2: 3.95348	Sterimol/B3: 4.34842
Sterimol/B4: 6.03183	Sterimol/L: 19.8535

Surface and Volume Properties
Accessible surface: 655.82	Positive charged surface: 425.36	Negative charged surface: 230.46	Volume: 365.125
Hydrophobic surface: 531.07	Hydrophilic surface: 124.75

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.