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COMGENEX-ZINC06690602

MMsINC code: MMs01186049

Type: Ionized
Formula: C₁₈H₂₅N₄O₃-

SMILES:

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

InChI:

InChI=1/C18H26N4O3/c1-5-9-19-18(25)21-15(11(3)4)16-20-13-10-12(17(23)24)7-8-14(13)22(16)6-2/h7-8,10-11,15H,5-6,9H2,1-4H3,(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)=-4.4673 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.33455	SlogP: 2.1879	Reactive groups: 1

Topological Properties
Globularity: 0.128901	Sterimol/B1: 3.3748	Sterimol/B2: 4.44399	Sterimol/B3: 5.83262
Sterimol/B4: 7.00192	Sterimol/L: 17.6381

Surface and Volume Properties
Accessible surface: 632.297	Positive charged surface: 404.518	Negative charged surface: 227.78	Volume: 344.875
Hydrophobic surface: 407.442	Hydrophilic surface: 224.855

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:

MMs01186048
COMGENEX-ZINC06690602