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MMsINC code: MMs00973626

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C(CN1CCN(CC1)c1ncccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.731 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -2.79872	SlogP: 1.99547	Reactive groups: 0

Topological Properties
Globularity: 0.0231991	Sterimol/B1: 2.93016	Sterimol/B2: 3.23155	Sterimol/B3: 3.66153
Sterimol/B4: 5.2322	Sterimol/L: 21.3879

Surface and Volume Properties
Accessible surface: 637.946	Positive charged surface: 459.234	Negative charged surface: 178.712	Volume: 356.375
Hydrophobic surface: 554.93	Hydrophilic surface: 83.016

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00973627
CHEMDIV-ZINC04959039