MMsINC Database Search


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MMsINC code: MMs03226039

Type: Neutral
Formula: C₂₂H₂₆N₄

SMILES:

n1c2c(cccc2)c(NCNC(C)(C)C)c2CCN(c12)c1ccccc1

InChI:

InChI=1/C22H26N4/c1-22(2,3)24-15-23-20-17-11-7-8-12-19(17)25-21-18(20)13-14-26(21)16-9-5-4-6-10-16/h4-12,24H,13-15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.96 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -4.47035	SlogP: 4.68647	Reactive groups: 0

Topological Properties
Globularity: 0.0511833	Sterimol/B1: 3.12198	Sterimol/B2: 4.12871	Sterimol/B3: 4.41682
Sterimol/B4: 7.35865	Sterimol/L: 17.025

Surface and Volume Properties
Accessible surface: 603.988	Positive charged surface: 381.172	Negative charged surface: 218.797	Volume: 358.875
Hydrophobic surface: 508.041	Hydrophilic surface: 95.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.