MMsINC Database Search


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MMsINC code: MMs00930307

Type: Ionized
Formula: C₁₈H₂₂N₅O₃+

SMILES:

O1CC[NH+](CC1)CCn1c2nc3c(nc2c(C(OC)=O)c1N)cccc3

InChI:

InChI=1/C18H21N5O3/c1-25-18(24)14-15-17(21-13-5-3-2-4-12(13)20-15)23(16(14)19)7-6-22-8-10-26-11-9-22/h2-5H,6-11,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4572 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -3.12526	SlogP: 0.1348	Reactive groups: 0

Topological Properties
Globularity: 0.0565071	Sterimol/B1: 2.66336	Sterimol/B2: 3.04688	Sterimol/B3: 3.6686
Sterimol/B4: 10.1087	Sterimol/L: 15.7966

Surface and Volume Properties
Accessible surface: 610.75	Positive charged surface: 471.816	Negative charged surface: 138.934	Volume: 334
Hydrophobic surface: 463.623	Hydrophilic surface: 147.127

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

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:

MMs00930306
CHEMDIV-ZINC04166369