MMsINC Database Search


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MMsINC code: MMs01089878

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(\N=C(/Nc1cc(C)c(cc1)C)\Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C22H23N5O/c1-14-10-11-19(12-15(14)2)25-22(26-20(28)18-8-6-5-7-9-18)27-21-23-16(3)13-17(4)24-21/h5-13H,1-4H3,(H2,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4416 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -6.58125	SlogP: 4.43068	Reactive groups: 0

Topological Properties
Globularity: 0.0344746	Sterimol/B1: 2.82254	Sterimol/B2: 2.95831	Sterimol/B3: 3.2838
Sterimol/B4: 11.2822	Sterimol/L: 16.001

Surface and Volume Properties
Accessible surface: 662.571	Positive charged surface: 396.422	Negative charged surface: 266.149	Volume: 370.5
Hydrophobic surface: 581.281	Hydrophilic surface: 81.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.