MMsINC Database Search


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MMsINC code: MMs03411471

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)CCc1ccccc1N)CC)C

InChI:

InChI=1/C22H23N5O/c1-3-27-20-17(22(28)26(2)19-9-6-12-24-21(19)27)13-15(14-25-20)10-11-16-7-4-5-8-18(16)23/h4-9,12-14H,3,10-11,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.676 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -3.37338	SlogP: 3.59194	Reactive groups: 0

Topological Properties
Globularity: 0.0896856	Sterimol/B1: 2.25453	Sterimol/B2: 2.93766	Sterimol/B3: 6.47685
Sterimol/B4: 7.05684	Sterimol/L: 17.8446

Surface and Volume Properties
Accessible surface: 638.938	Positive charged surface: 441.111	Negative charged surface: 197.827	Volume: 368.75
Hydrophobic surface: 520.356	Hydrophilic surface: 118.582

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.