MMsINC Database Search


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MMsINC code: MMs01664456

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n1c(nc2c(cccc2)c1NCCCn1nc(cc1C)C)-c1cccnc1

InChI:

InChI=1/C21H22N6/c1-15-13-16(2)27(26-15)12-6-11-23-21-18-8-3-4-9-19(18)24-20(25-21)17-7-5-10-22-14-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6218 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -4.6226	SlogP: 4.27374	Reactive groups: 0

Topological Properties
Globularity: 0.0541824	Sterimol/B1: 2.39816	Sterimol/B2: 6.22068	Sterimol/B3: 6.76916
Sterimol/B4: 6.88208	Sterimol/L: 18.2638

Surface and Volume Properties
Accessible surface: 669.863	Positive charged surface: 445	Negative charged surface: 214.027	Volume: 359.75
Hydrophobic surface: 586.36	Hydrophilic surface: 83.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.