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MMsINC code: MMs00325113

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-27-19-9-5-4-8-18(19)22-20(26)14-25-12-10-15(11-13-25)21-23-16-6-2-3-7-17(16)24-21/h2-9,15H,10-14H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5776 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.04307	SlogP: 3.3896	Reactive groups: 0

Topological Properties
Globularity: 0.0322382	Sterimol/B1: 2.3957	Sterimol/B2: 3.3021	Sterimol/B3: 4.71803
Sterimol/B4: 6.46785	Sterimol/L: 20.6353

Surface and Volume Properties
Accessible surface: 654.578	Positive charged surface: 464.733	Negative charged surface: 189.845	Volume: 358.125
Hydrophobic surface: 576.874	Hydrophilic surface: 77.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00325114
ASINEX-ZINC04315079