MMsINC Database Search


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MMsINC code: MMs00992985

Type: Neutral
Formula: C₂₂H₂₈N₄O

SMILES:

O=C(NCCCC)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C

InChI:

InChI=1/C22H28N4O/c1-5-6-14-23-20(27)13-12-19-15(2)21-17(4)25-26(22(21)24-16(19)3)18-10-8-7-9-11-18/h7-11H,5-6,12-14H2,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3333 kcal/mol

Physical Properties
Molecular Weight: 364.493 g/mol	logS: -5.59881	SlogP: 4.19463	Reactive groups: 0

Topological Properties
Globularity: 0.0536838	Sterimol/B1: 2.52879	Sterimol/B2: 4.2032	Sterimol/B3: 5.25187
Sterimol/B4: 6.51895	Sterimol/L: 21.1707

Surface and Volume Properties
Accessible surface: 691.546	Positive charged surface: 448.074	Negative charged surface: 238.018	Volume: 377.75
Hydrophobic surface: 604.152	Hydrophilic surface: 87.394

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.