MMsINC Database Search


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MMsINC code: MMs00705137

Type: Ionized
Formula: C₁₈H₃₀N₅O₄+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CCOCC)C

InChI:

InChI=1/C18H29N5O4/c1-6-26-8-7-23-14(11-22-9-12(2)27-13(3)10-22)19-16-15(23)17(24)21(5)18(25)20(16)4/h12-13H,6-11H2,1-5H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.292 kcal/mol

Physical Properties
Molecular Weight: 380.469 g/mol	logS: -1.78296	SlogP: 0.2863	Reactive groups: 0

Topological Properties
Globularity: 0.107977	Sterimol/B1: 2.3463	Sterimol/B2: 3.7177	Sterimol/B3: 4.10716
Sterimol/B4: 12.6372	Sterimol/L: 15.9525

Surface and Volume Properties
Accessible surface: 672.861	Positive charged surface: 548.566	Negative charged surface: 124.295	Volume: 375.875
Hydrophobic surface: 498.944	Hydrophilic surface: 173.917

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00705136
CHEMBRIDGE-ZINC02237098