MMsINC Database Search


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MMsINC code: MMs00921109

Type: Neutral
Formula: C₂₂H₂₀N₆

SMILES:

[nH]1cc(c2c1cccc2)CCNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C22H20N6/c1-15-5-4-6-17(11-15)28-22-19(13-27-28)21(25-14-26-22)23-10-9-16-12-24-20-8-3-2-7-18(16)20/h2-8,11-14,24H,9-10H2,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4498 kcal/mol

Physical Properties
Molecular Weight: 368.444 g/mol	logS: -5.75374	SlogP: 4.25979	Reactive groups: 0

Topological Properties
Globularity: 0.0348201	Sterimol/B1: 2.96283	Sterimol/B2: 3.58181	Sterimol/B3: 3.98297
Sterimol/B4: 5.71507	Sterimol/L: 20.9997

Surface and Volume Properties
Accessible surface: 663.812	Positive charged surface: 426.982	Negative charged surface: 226.74	Volume: 361.125
Hydrophobic surface: 534.951	Hydrophilic surface: 128.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.