MMsINC Database Search


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MMsINC code: MMs01690141

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(C)c1cc2nc(NCCCn3ccnc3)cc(c2cc1)-c1ccccc1

InChI:

InChI=1/C22H22N4O/c1-27-18-8-9-19-20(17-6-3-2-4-7-17)15-22(25-21(19)14-18)24-10-5-12-26-13-11-23-16-26/h2-4,6-9,11,13-16H,5,10,12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5353 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.05224	SlogP: 4.8755	Reactive groups: 0

Topological Properties
Globularity: 0.0335155	Sterimol/B1: 2.40311	Sterimol/B2: 3.53474	Sterimol/B3: 3.68333
Sterimol/B4: 10.475	Sterimol/L: 19.1421

Surface and Volume Properties
Accessible surface: 664.174	Positive charged surface: 466.171	Negative charged surface: 188.514	Volume: 361.75
Hydrophobic surface: 562.91	Hydrophilic surface: 101.264

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.