MMsINC Database Search


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MMsINC code: MMs00895776

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NC1CCCCCC1

InChI:

InChI=1/C23H25N3O3/c1-29-20-15-9-8-14-19(20)26-23(28)18-13-7-6-12-17(18)21(25-26)22(27)24-16-10-4-2-3-5-11-16/h6-9,12-16H,2-5,10-11H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.03 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -6.11863	SlogP: 3.8987	Reactive groups: 0

Topological Properties
Globularity: 0.105545	Sterimol/B1: 2.22107	Sterimol/B2: 2.87174	Sterimol/B3: 6.112
Sterimol/B4: 10.4204	Sterimol/L: 15.3644

Surface and Volume Properties
Accessible surface: 654.603	Positive charged surface: 450.698	Negative charged surface: 203.905	Volume: 378.5
Hydrophobic surface: 589.077	Hydrophilic surface: 65.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.