MMsINC Database Search


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MMsINC code: MMs00939757

Type: Neutral
Formula: C₂₃H₂₂N₆O

SMILES:

O=C(C)c1ccc(N2CCN(CC2)c2ncnc3n(ncc23)-c2ccccc2)cc1

InChI:

InChI=1/C23H22N6O/c1-17(30)18-7-9-19(10-8-18)27-11-13-28(14-12-27)22-21-15-26-29(23(21)25-16-24-22)20-5-3-2-4-6-20/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.96 kcal/mol

Physical Properties
Molecular Weight: 398.47 g/mol	logS: -5.47436	SlogP: 3.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0202488	Sterimol/B1: 2.49049	Sterimol/B2: 4.12109	Sterimol/B3: 4.15623
Sterimol/B4: 5.07583	Sterimol/L: 22.6401

Surface and Volume Properties
Accessible surface: 667.958	Positive charged surface: 437.479	Negative charged surface: 226.464	Volume: 379.875
Hydrophobic surface: 542.716	Hydrophilic surface: 125.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.