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MMsINC code: MMs01028058

Type: Ionized
Formula: C₁₈H₂₈N₅O₂+

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)NCCC[NH+]1CCCCCC1

InChI:

InChI=1/C18H27N5O2/c1-15-20-23(18(25)16-8-6-13-22(15)16)14-17(24)19-9-7-12-21-10-4-2-3-5-11-21/h6,8,13H,2-5,7,9-12,14H2,1H3,(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7782 kcal/mol

Physical Properties
Molecular Weight: 346.455 g/mol	logS: -1.86913	SlogP: 0.0906	Reactive groups: 0

Topological Properties
Globularity: 0.0524473	Sterimol/B1: 2.52163	Sterimol/B2: 3.57555	Sterimol/B3: 4.09908
Sterimol/B4: 6.90785	Sterimol/L: 19.0337

Surface and Volume Properties
Accessible surface: 642.05	Positive charged surface: 467.886	Negative charged surface: 174.165	Volume: 348.25
Hydrophobic surface: 503.987	Hydrophilic surface: 138.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01028057
CHEMDIV-ZINC06799604