MMsINC Database Search


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MMsINC code: MMs01178174

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1nccn1C)CN(C)C

InChI:

InChI=1/C22H26N4O/c1-24(2)17-22(27)26(16-21-23-12-13-25(21)3)15-18-8-7-11-20(14-18)19-9-5-4-6-10-19/h4-14H,15-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.812 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -3.84724	SlogP: 4.0695	Reactive groups: 0

Topological Properties
Globularity: 0.108537	Sterimol/B1: 2.88274	Sterimol/B2: 4.73501	Sterimol/B3: 5.21429
Sterimol/B4: 7.66408	Sterimol/L: 15.8852

Surface and Volume Properties
Accessible surface: 634.071	Positive charged surface: 440.474	Negative charged surface: 183.152	Volume: 375.875
Hydrophobic surface: 566.859	Hydrophilic surface: 67.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.