MMsINC Database Search


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MMsINC code: MMs01675944

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1)Cn1c2c(nc1CCC)cccc2

InChI:

InChI=1/C22H26N4O/c1-2-8-21-23-19-11-6-7-12-20(19)26(21)17-22(27)25-15-13-24(14-16-25)18-9-4-3-5-10-18/h3-7,9-12H,2,8,13-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.803 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.34504	SlogP: 3.60397	Reactive groups: 0

Topological Properties
Globularity: 0.0798338	Sterimol/B1: 1.98627	Sterimol/B2: 3.32125	Sterimol/B3: 3.92872
Sterimol/B4: 10.5938	Sterimol/L: 17.5016

Surface and Volume Properties
Accessible surface: 648.798	Positive charged surface: 431.776	Negative charged surface: 217.023	Volume: 368.125
Hydrophobic surface: 577.08	Hydrophilic surface: 71.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.