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MMsINC code: MMs00892383

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O1CCN(CC1)CCCNC(=O)c1cc2ncn(c2cc1)-c1ccccc1OC

InChI:

InChI=1/C22H26N4O3/c1-28-21-6-3-2-5-20(21)26-16-24-18-15-17(7-8-19(18)26)22(27)23-9-4-10-25-11-13-29-14-12-25/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.4 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.1101	SlogP: 2.4862	Reactive groups: 0

Topological Properties
Globularity: 0.0498637	Sterimol/B1: 2.35062	Sterimol/B2: 2.6085	Sterimol/B3: 6.79577
Sterimol/B4: 7.38817	Sterimol/L: 20.1911

Surface and Volume Properties
Accessible surface: 705.633	Positive charged surface: 531.277	Negative charged surface: 174.356	Volume: 386.375
Hydrophobic surface: 616.995	Hydrophilic surface: 88.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00892384
CHEMDIV-ZINC02926062