MMsINC Database Search


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MMsINC code: MMs01190227

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NCc1ncccc1)c1c(n(nc1CC(C)C)-c1ccccc1)CC

InChI:

InChI=1/C22H26N4O/c1-4-20-21(22(27)24-15-17-10-8-9-13-23-17)19(14-16(2)3)25-26(20)18-11-6-5-7-12-18/h5-13,16H,4,14-15H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5753 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.40836	SlogP: 4.22454	Reactive groups: 0

Topological Properties
Globularity: 0.133463	Sterimol/B1: 2.74344	Sterimol/B2: 3.35738	Sterimol/B3: 4.75989
Sterimol/B4: 10.2968	Sterimol/L: 16.726

Surface and Volume Properties
Accessible surface: 653.668	Positive charged surface: 436.584	Negative charged surface: 217.084	Volume: 376
Hydrophobic surface: 549.493	Hydrophilic surface: 104.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.