MMsINC Database Search


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MMsINC code: MMs00705604

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O(CC)c1cc2c(nc(nc2C)Nc2nc(cc(n2)C)-c2ccccc2)cc1

InChI:

InChI=1/C22H21N5O/c1-4-28-17-10-11-19-18(13-17)15(3)24-22(25-19)27-21-23-14(2)12-20(26-21)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3,(H,23,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5524 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -7.26063	SlogP: 4.84594	Reactive groups: 0

Topological Properties
Globularity: 0.0049146	Sterimol/B1: 2.51303	Sterimol/B2: 2.51409	Sterimol/B3: 3.74629
Sterimol/B4: 7.67178	Sterimol/L: 21.0483

Surface and Volume Properties
Accessible surface: 666.318	Positive charged surface: 415.75	Negative charged surface: 239.751	Volume: 366.125
Hydrophobic surface: 546.846	Hydrophilic surface: 119.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.