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MMsINC code: MMs00895922

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCN2CCCC2)ccc1

InChI:

InChI=1/C22H24N4O3/c1-29-17-8-6-7-16(15-17)26-22(28)19-10-3-2-9-18(19)20(24-26)21(27)23-11-14-25-12-4-5-13-25/h2-3,6-10,15H,4-5,11-14H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.538 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -4.58254	SlogP: 2.2717	Reactive groups: 0

Topological Properties
Globularity: 0.0423486	Sterimol/B1: 2.18251	Sterimol/B2: 2.30164	Sterimol/B3: 4.79718
Sterimol/B4: 12.1439	Sterimol/L: 17.5071

Surface and Volume Properties
Accessible surface: 686.268	Positive charged surface: 487.459	Negative charged surface: 198.808	Volume: 378.75
Hydrophobic surface: 597.157	Hydrophilic surface: 89.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00895923
CHEMDIV-ZINC02943296