MMsINC Database Search


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MMsINC code: MMs01186045

Type: Ionized
Formula: C₁₈H₂₅N₄O₃-

SMILES:

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

InChI:

InChI=1/C18H26N4O3/c1-6-22-14-8-7-12(17(23)24)9-13(14)20-16(22)15(10(2)3)21-18(25)19-11(4)5/h7-11,15H,6H2,1-5H3,(H,23,24)(H2,19,21,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.79437 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.45999	SlogP: 2.1863	Reactive groups: 1

Topological Properties
Globularity: 0.221137	Sterimol/B1: 2.11928	Sterimol/B2: 3.57054	Sterimol/B3: 7.54323
Sterimol/B4: 8.25873	Sterimol/L: 16.9356

Surface and Volume Properties
Accessible surface: 628.912	Positive charged surface: 388.476	Negative charged surface: 240.436	Volume: 344.625
Hydrophobic surface: 388.163	Hydrophilic surface: 240.749

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:

MMs01186044
COMGENEX-ZINC06690600