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MMsINC code: MMs00325147

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NCc1ccc(cc1)C)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-16-6-8-17(9-7-16)14-23-21(27)15-26-12-10-18(11-13-26)22-24-19-4-2-3-5-20(19)25-22/h2-9,18H,10-15H2,1H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5117 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.41065	SlogP: 3.63352	Reactive groups: 0

Topological Properties
Globularity: 0.0291762	Sterimol/B1: 3.59737	Sterimol/B2: 3.59901	Sterimol/B3: 4.01199
Sterimol/B4: 4.49899	Sterimol/L: 23.2651

Surface and Volume Properties
Accessible surface: 689.217	Positive charged surface: 461.71	Negative charged surface: 227.507	Volume: 368.125
Hydrophobic surface: 602.531	Hydrophilic surface: 86.686

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

MMs00325148
ASINEX-ZINC04315191