MMsINC Database Search


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MMsINC code: MMs00250279

Type: Neutral
Formula: C₂₂H₂₇N₅O

SMILES:

O=C(NCc1ccccc1)N1CCN(CC1)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C22H27N5O/c1-17(2)27-20-11-7-6-10-19(20)24-21(27)25-12-14-26(15-13-25)22(28)23-16-18-8-4-3-5-9-18/h3-11,17H,12-16H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6589 kcal/mol

Physical Properties
Molecular Weight: 377.492 g/mol	logS: -4.7067	SlogP: 4.0109	Reactive groups: 0

Topological Properties
Globularity: 0.0848124	Sterimol/B1: 2.42736	Sterimol/B2: 4.24573	Sterimol/B3: 4.29264
Sterimol/B4: 7.85747	Sterimol/L: 18.5037

Surface and Volume Properties
Accessible surface: 682.178	Positive charged surface: 452.352	Negative charged surface: 229.826	Volume: 382.125
Hydrophobic surface: 568.837	Hydrophilic surface: 113.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.