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MMsINC code: MMs01642452

Type: Neutral
Formula: C₁₈H₂₁N₄O₃+

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20N4O3/c19-18(23)15-6-7-16(17(12-15)22(24)25)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.926 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -4.14488	SlogP: 0.8652	Reactive groups: 0

Topological Properties
Globularity: 0.0730093	Sterimol/B1: 2.38661	Sterimol/B2: 3.60043	Sterimol/B3: 4.39895
Sterimol/B4: 6.46177	Sterimol/L: 18.252

Surface and Volume Properties
Accessible surface: 579.693	Positive charged surface: 361.31	Negative charged surface: 218.383	Volume: 328.875
Hydrophobic surface: 385.385	Hydrophilic surface: 194.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01642453
ENAMINE-ZINC05848564