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MMsINC code: MMs01191286

Type: Ionized
Formula: C₁₆H₂₁N₄O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC)C(NC(=O)NCCC)C

InChI:

InChI=1/C16H22N4O3/c1-4-8-17-16(23)18-10(3)14-19-12-9-11(15(21)22)6-7-13(12)20(14)5-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H2,17,18,23)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.80805 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -2.93101	SlogP: 1.5518	Reactive groups: 1

Topological Properties
Globularity: 0.0734092	Sterimol/B1: 3.13423	Sterimol/B2: 5.15386	Sterimol/B3: 5.22502
Sterimol/B4: 6.53498	Sterimol/L: 17.648

Surface and Volume Properties
Accessible surface: 600.804	Positive charged surface: 372.272	Negative charged surface: 228.532	Volume: 309
Hydrophobic surface: 370.902	Hydrophilic surface: 229.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01191285
COMGENEX-ZINC06711176