MMsINC Database Search


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MMsINC code: MMs01150739

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NC1CCCCC1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C22H26N4O/c1-16-10-12-18(13-11-16)26-21(22(27)23-17-7-4-3-5-8-17)15-19(24-26)20-9-6-14-25(20)2/h6,9-15,17H,3-5,7-8H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5117 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.48411	SlogP: 4.60792	Reactive groups: 0

Topological Properties
Globularity: 0.0691107	Sterimol/B1: 1.969	Sterimol/B2: 3.33424	Sterimol/B3: 3.98888
Sterimol/B4: 13.1054	Sterimol/L: 16.5826

Surface and Volume Properties
Accessible surface: 668.771	Positive charged surface: 443.946	Negative charged surface: 224.825	Volume: 368.5
Hydrophobic surface: 605.568	Hydrophilic surface: 63.203

Pharmacophoric Properties
Hydrogen bond donors: 1	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.