MMsINC Database Search


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MMsINC code: MMs02088179

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H22N4O/c1-16-4-6-18(7-5-16)22(27)23-19-10-8-17(9-11-19)20-12-13-21(25-24-20)26-14-2-3-15-26/h4-13H,2-3,14-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.307 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.7497	SlogP: 4.30452	Reactive groups: 0

Topological Properties
Globularity: 0.0128857	Sterimol/B1: 2.95035	Sterimol/B2: 3.70868	Sterimol/B3: 3.79291
Sterimol/B4: 4.13148	Sterimol/L: 22.3733

Surface and Volume Properties
Accessible surface: 660.154	Positive charged surface: 400.203	Negative charged surface: 254.84	Volume: 358.375
Hydrophobic surface: 566.304	Hydrophilic surface: 93.85

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.