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MMsINC code: MMs01762963

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O1CCN(CC1)CCN1c2c(-n3cc(nc13)-c1cc3OCOc3cc1)cccc2

InChI:

InChI=1/C22H22N4O3/c1-2-4-19-18(3-1)25(8-7-24-9-11-27-12-10-24)22-23-17(14-26(19)22)16-5-6-20-21(13-16)29-15-28-20/h1-6,13-14H,7-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.552 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -4.95413	SlogP: 3.0517	Reactive groups: 0

Topological Properties
Globularity: 0.0359869	Sterimol/B1: 2.54375	Sterimol/B2: 3.22697	Sterimol/B3: 3.44037
Sterimol/B4: 10.9606	Sterimol/L: 17.1467

Surface and Volume Properties
Accessible surface: 665.576	Positive charged surface: 466.091	Negative charged surface: 199.485	Volume: 369.5
Hydrophobic surface: 555.262	Hydrophilic surface: 110.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs01762964
IBS-ZINC01238907