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MMsINC code: MMs00356552

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1ccccc1)CN1CCC(n2c3c(nc2C)cccc3)CC1

InChI:

InChI=1/C21H24N4O/c1-16-22-19-9-5-6-10-20(19)25(16)18-11-13-24(14-12-18)15-21(26)23-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6501 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.13758	SlogP: 3.71582	Reactive groups: 0

Topological Properties
Globularity: 0.061728	Sterimol/B1: 2.11023	Sterimol/B2: 2.55331	Sterimol/B3: 5.45015
Sterimol/B4: 8.22936	Sterimol/L: 17.9449

Surface and Volume Properties
Accessible surface: 626.212	Positive charged surface: 409.361	Negative charged surface: 216.851	Volume: 349.375
Hydrophobic surface: 563.552	Hydrophilic surface: 62.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00356553
ASINEX-ZINC04618634