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MMsINC code: MMs00424522

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C1CC(Cc2nc(ncc12)N1CCN(CC1)CC)\C=C\c1ccccc1

InChI:

InChI=1/C22H26N4O/c1-2-25-10-12-26(13-11-25)22-23-16-19-20(24-22)14-18(15-21(19)27)9-8-17-6-4-3-5-7-17/h3-9,16,18H,2,10-15H2,1H3/b9-8+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.629 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.37155	SlogP: 3.07697	Reactive groups: 0

Topological Properties
Globularity: 0.0362035	Sterimol/B1: 2.1586	Sterimol/B2: 3.04985	Sterimol/B3: 4.577
Sterimol/B4: 8.52222	Sterimol/L: 20.3226

Surface and Volume Properties
Accessible surface: 662.879	Positive charged surface: 484.401	Negative charged surface: 178.478	Volume: 366.5
Hydrophobic surface: 567.139	Hydrophilic surface: 95.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00424523
ASINEX-ZINC04988708