MMsINC Database Search


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MMsINC code: MMs02088136

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1)Cc1ccccc1

InChI:

InChI=1/C22H22N4O/c27-22(15-17-7-2-1-3-8-17)23-19-10-6-9-18(16-19)20-11-12-21(25-24-20)26-13-4-5-14-26/h1-3,6-12,16H,4-5,13-15H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.771 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.33725	SlogP: 3.92497	Reactive groups: 0

Topological Properties
Globularity: 0.0469695	Sterimol/B1: 2.52434	Sterimol/B2: 3.33867	Sterimol/B3: 4.08026
Sterimol/B4: 11.0893	Sterimol/L: 15.9817

Surface and Volume Properties
Accessible surface: 656.631	Positive charged surface: 417.221	Negative charged surface: 233.748	Volume: 357.125
Hydrophobic surface: 563.474	Hydrophilic surface: 93.157

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.