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MMsINC code: MMs01186089

Type: Neutral
Formula: C₁₇H₂₄N₄O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C(CC)C)CNC(=O)NC(C)C

InChI:

InChI=1/C17H24N4O3/c1-5-11(4)21-14-7-6-12(16(22)23)8-13(14)20-15(21)9-18-17(24)19-10(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,22,23)(H2,18,19,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.93139 kcal/mol

Physical Properties
Molecular Weight: 332.404 g/mol	logS: -2.99777	SlogP: 3.275	Reactive groups: 1

Topological Properties
Globularity: 0.0779051	Sterimol/B1: 2.20923	Sterimol/B2: 2.55051	Sterimol/B3: 4.97478
Sterimol/B4: 8.75296	Sterimol/L: 17.8753

Surface and Volume Properties
Accessible surface: 606.737	Positive charged surface: 398.25	Negative charged surface: 208.488	Volume: 324.25
Hydrophobic surface: 345.657	Hydrophilic surface: 261.08

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01186090
COMGENEX-ZINC06690631