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MMsINC code: MMs02039239

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(NCCc1ccccc1)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c27-21(23-13-10-17-6-2-1-3-7-17)16-26-14-11-18(12-15-26)22-24-19-8-4-5-9-20(19)25-22/h1-9,18H,10-16H2,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.802 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -3.9982	SlogP: 3.10117	Reactive groups: 0

Topological Properties
Globularity: 0.0319609	Sterimol/B1: 2.59447	Sterimol/B2: 3.60776	Sterimol/B3: 3.73772
Sterimol/B4: 6.80699	Sterimol/L: 22.1176

Surface and Volume Properties
Accessible surface: 683.453	Positive charged surface: 459.981	Negative charged surface: 223.471	Volume: 368.25
Hydrophobic surface: 602.014	Hydrophilic surface: 81.439

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

MMs02039240
IFLAB-ZINC04315177