MMsINC Database Search


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MMsINC code: MMs00419000

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(C)c1cc(N2CCN(CC2)c2nc3c(cn2)C(=O)CCC3)ccc1

InChI:

InChI=1/C19H22N4O2/c1-25-15-5-2-4-14(12-15)22-8-10-23(11-9-22)19-20-13-16-17(21-19)6-3-7-18(16)24/h2,4-5,12-13H,3,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.059 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.46325	SlogP: 2.33077	Reactive groups: 0

Topological Properties
Globularity: 0.0277588	Sterimol/B1: 2.37211	Sterimol/B2: 2.39982	Sterimol/B3: 3.64459
Sterimol/B4: 5.79418	Sterimol/L: 19.1241

Surface and Volume Properties
Accessible surface: 597.524	Positive charged surface: 459.347	Negative charged surface: 138.177	Volume: 325.625
Hydrophobic surface: 506.315	Hydrophilic surface: 91.209

Pharmacophoric Properties
Hydrogen bond donors: 0	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.