MMsINC Database Search


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MMsINC code: MMs01036643

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCC(C)c1ccccc1)CCc1c(c2c(nc1C)n(nc2C)C)C

InChI:

InChI=1/C22H28N4O/c1-14(18-9-7-6-8-10-18)13-23-20(27)12-11-19-15(2)21-17(4)25-26(5)22(21)24-16(19)3/h6-10,14H,11-13H2,1-5H3,(H,23,27)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7235 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -4.76189	SlogP: 4.10523	Reactive groups: 0

Topological Properties
Globularity: 0.043129	Sterimol/B1: 2.74615	Sterimol/B2: 2.94069	Sterimol/B3: 4.8248
Sterimol/B4: 7.28696	Sterimol/L: 20.9585

Surface and Volume Properties
Accessible surface: 684.625	Positive charged surface: 457.973	Negative charged surface: 220.595	Volume: 378.375
Hydrophobic surface: 600.67	Hydrophilic surface: 83.955

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.