MMsINC Database Search


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MMsINC code: MMs02610194

Type: Neutral
Formula: C₂₃H₂₂N₆

SMILES:

n1c(cc(nc1C)NCc1ncc(nc1)C)-c1cc(cnc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H22N6/c1-15-4-6-18(7-5-15)19-8-20(12-24-11-19)22-9-23(29-17(3)28-22)27-14-21-13-25-16(2)10-26-21/h4-13H,14H2,1-3H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.471 kcal/mol

Physical Properties
Molecular Weight: 382.471 g/mol	logS: -4.14302	SlogP: 4.79936	Reactive groups: 0

Topological Properties
Globularity: 0.0123221	Sterimol/B1: 3.55202	Sterimol/B2: 3.61083	Sterimol/B3: 4.8836
Sterimol/B4: 6.15652	Sterimol/L: 22.7536

Surface and Volume Properties
Accessible surface: 706.545	Positive charged surface: 466.884	Negative charged surface: 223.73	Volume: 387.125
Hydrophobic surface: 599.241	Hydrophilic surface: 107.304

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.