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MMsINC code: MMs01948458

Type: Neutral
Formula: C₂₀H₂₆N₄O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C20H26N4O/c25-20(19-17-8-4-5-9-18(17)22-23-19)21-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1575 kcal/mol

Physical Properties
Molecular Weight: 338.455 g/mol	logS: -3.42695	SlogP: 2.94924	Reactive groups: 0

Topological Properties
Globularity: 0.0605982	Sterimol/B1: 2.78708	Sterimol/B2: 2.87195	Sterimol/B3: 4.79456
Sterimol/B4: 6.73474	Sterimol/L: 18.4833

Surface and Volume Properties
Accessible surface: 625.558	Positive charged surface: 466.403	Negative charged surface: 159.155	Volume: 338.125
Hydrophobic surface: 515.947	Hydrophilic surface: 109.611

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

MMs01948459
IBS-ZINC05451709