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MMsINC code: MMs00388349

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(Nc1ccccc1C)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7636 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.62708	SlogP: 3.99784	Reactive groups: 0

Topological Properties
Globularity: 0.0235847	Sterimol/B1: 2.94473	Sterimol/B2: 3.80948	Sterimol/B3: 4.80373
Sterimol/B4: 4.97556	Sterimol/L: 21.087

Surface and Volume Properties
Accessible surface: 670.268	Positive charged surface: 450.287	Negative charged surface: 219.981	Volume: 366
Hydrophobic surface: 603.169	Hydrophilic surface: 67.099

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00388350
ASINEX-ZINC04861733