MMsINC Database Search


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MMsINC code: MMs00962121

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCCCCCC)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C22H28N4O/c1-2-3-4-8-15-23-21(27)14-13-20-25-19-12-9-16-24-22(19)26(20)17-18-10-6-5-7-11-18/h5-7,9-12,16H,2-4,8,13-15,17H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.212 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.44139	SlogP: 4.37507	Reactive groups: 0

Topological Properties
Globularity: 0.0351011	Sterimol/B1: 2.84069	Sterimol/B2: 4.59982	Sterimol/B3: 5.5416
Sterimol/B4: 6.47945	Sterimol/L: 20.7248

Surface and Volume Properties
Accessible surface: 702.884	Positive charged surface: 504.609	Negative charged surface: 198.275	Volume: 381.375
Hydrophobic surface: 597.756	Hydrophilic surface: 105.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.