MMsINC Database Search


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MMsINC code: MMs00895733

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NC2CCCCCC2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.978 kcal/mol

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

Topological Properties
Globularity: 0.0523446	Sterimol/B1: 2.39084	Sterimol/B2: 2.79025	Sterimol/B3: 4.52985
Sterimol/B4: 10.7937	Sterimol/L: 17.9318

Surface and Volume Properties
Accessible surface: 664.849	Positive charged surface: 453.554	Negative charged surface: 211.295	Volume: 380.75
Hydrophobic surface: 589.011	Hydrophilic surface: 75.838

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.