MMsINC Database Search


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MMsINC code: MMs00382145

Type: Neutral
Formula: C₂₄H₂₅N₃O₂

SMILES:

O(CC)c1cc(ccc1O)-c1c(CCCC)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C24H25N3O2/c1-3-5-11-18-22(17-12-13-20(28)21(14-17)29-4-2)19(15-25)24(26)27-23(18)16-9-7-6-8-10-16/h6-10,12-14,28H,3-5,11H2,1-2H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.706 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -7.05314	SlogP: 5.31635	Reactive groups: 0

Topological Properties
Globularity: 0.202326	Sterimol/B1: 2.53797	Sterimol/B2: 3.41219	Sterimol/B3: 6.66276
Sterimol/B4: 10.5591	Sterimol/L: 16.5377

Surface and Volume Properties
Accessible surface: 675.259	Positive charged surface: 443.303	Negative charged surface: 229.09	Volume: 389.75
Hydrophobic surface: 441.589	Hydrophilic surface: 233.67

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.