MMsINC Database Search


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MMsINC code: MMs03521122

Type: Neutral
Formula: C₁₈H₂₃N₄O₃+

SMILES:

Oc1ccc(cc1N=Nc1ccc([N+](C)(C)C)cc1)CC(N)C(O)=O

InChI:

InChI=1/C18H22N4O3/c1-22(2,3)14-7-5-13(6-8-14)20-21-16-11-12(4-9-17(16)23)10-15(19)18(24)25/h4-9,11,15H,10,19H2,1-3H3,(H-,20,23,24,25)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.876 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -2.43499	SlogP: 2.95867	Reactive groups: 0

Topological Properties
Globularity: 0.0307689	Sterimol/B1: 2.2473	Sterimol/B2: 4.24713	Sterimol/B3: 4.78222
Sterimol/B4: 6.63331	Sterimol/L: 18.2546

Surface and Volume Properties
Accessible surface: 622.387	Positive charged surface: 441.578	Negative charged surface: 180.809	Volume: 330.125
Hydrophobic surface: 385.684	Hydrophilic surface: 236.703

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.