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MMsINC code: MMs02245370

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

O(CCCC)c1nc2c(cccc2)c(c1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C18H25N3O2/c1-4-5-12-23-17-13-15(18(22)19-10-11-21(2)3)14-8-6-7-9-16(14)20-17/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.07 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.39889	SlogP: 1.288	Reactive groups: 0

Topological Properties
Globularity: 0.0210905	Sterimol/B1: 2.40615	Sterimol/B2: 2.92884	Sterimol/B3: 3.55569
Sterimol/B4: 9.77789	Sterimol/L: 19.333

Surface and Volume Properties
Accessible surface: 643.148	Positive charged surface: 492.907	Negative charged surface: 145.653	Volume: 332.875
Hydrophobic surface: 495.396	Hydrophilic surface: 147.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02245369
NCID-ZINC01590400