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MMsINC code: MMs00402456

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O(C)c1cc2ncc(NC(=O)NCCN3CCCCC3)c(O)c2cc1

InChI:

InChI=1/C18H24N4O3/c1-25-13-5-6-14-15(11-13)20-12-16(17(14)23)21-18(24)19-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)(H2,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7391 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.3572	SlogP: 2.5564	Reactive groups: 0

Topological Properties
Globularity: 0.0157265	Sterimol/B1: 2.90207	Sterimol/B2: 3.55859	Sterimol/B3: 3.57548
Sterimol/B4: 4.7698	Sterimol/L: 21.6763

Surface and Volume Properties
Accessible surface: 626.321	Positive charged surface: 493.942	Negative charged surface: 127.173	Volume: 333
Hydrophobic surface: 491.408	Hydrophilic surface: 134.913

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

MMs00402457
ASINEX-ZINC04908329