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MMsINC code: MMs01186287

Type: Neutral
Formula: C₂₃H₃₄N₄O₃

SMILES:

O1CCN(CC1)CCN(Cc1nccn1Cc1ccc(OC)cc1)C(=O)CC(C)C

InChI:

InChI=1/C23H34N4O3/c1-19(2)16-23(28)27(11-10-25-12-14-30-15-13-25)18-22-24-8-9-26(22)17-20-4-6-21(29-3)7-5-20/h4-9,19H,10-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.101 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -3.00229	SlogP: 3.1797	Reactive groups: 0

Topological Properties
Globularity: 0.257829	Sterimol/B1: 2.08409	Sterimol/B2: 3.87791	Sterimol/B3: 6.5385
Sterimol/B4: 12.337	Sterimol/L: 15.6279

Surface and Volume Properties
Accessible surface: 728.623	Positive charged surface: 573.652	Negative charged surface: 154.972	Volume: 424.5
Hydrophobic surface: 611.623	Hydrophilic surface: 117

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01186289
COMGENEX-ZINC06690769