MMsINC Database Search


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MMsINC code: MMs00908483

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)NCCCC

InChI:

InChI=1/C22H25N3O2/c1-3-4-14-23-20(26)15-25-19-13-9-8-12-18(19)21(24-16(2)22(25)27)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.002 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.34138	SlogP: 3.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0828746	Sterimol/B1: 3.02181	Sterimol/B2: 3.94235	Sterimol/B3: 4.95922
Sterimol/B4: 5.64005	Sterimol/L: 19.8109

Surface and Volume Properties
Accessible surface: 646.195	Positive charged surface: 420.526	Negative charged surface: 225.67	Volume: 365.625
Hydrophobic surface: 525.282	Hydrophilic surface: 120.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.