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MMsINC code: MMs00895734

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCCN(CC)CC)ccc1

InChI:

InChI=1/C22H26N4O3/c1-4-25(5-2)14-13-23-21(27)20-18-11-6-7-12-19(18)22(28)26(24-20)16-9-8-10-17(15-16)29-3/h6-12,15H,4-5,13-14H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.227 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.68458	SlogP: 2.5177	Reactive groups: 0

Topological Properties
Globularity: 0.0652008	Sterimol/B1: 2.06496	Sterimol/B2: 5.56123	Sterimol/B3: 5.81719
Sterimol/B4: 9.61485	Sterimol/L: 15.8085

Surface and Volume Properties
Accessible surface: 704.697	Positive charged surface: 485.116	Negative charged surface: 219.581	Volume: 387.25
Hydrophobic surface: 570.178	Hydrophilic surface: 134.519

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

MMs00895735
CHEMDIV-ZINC02941763