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MMsINC code: MMs01428331

Type: Ionized
Formula: C₁₈H₂₉N₄O+

SMILES:

O=C(NC1CCCCCC1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H28N4O/c23-18(20-16-7-3-1-2-4-8-16)15-21-11-13-22(14-12-21)17-9-5-6-10-19-17/h5-6,9-10,16H,1-4,7-8,11-15H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5219 kcal/mol

Physical Properties
Molecular Weight: 317.457 g/mol	logS: -2.54668	SlogP: 0.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0492646	Sterimol/B1: 2.42884	Sterimol/B2: 3.44454	Sterimol/B3: 3.9608
Sterimol/B4: 5.92713	Sterimol/L: 19.5196

Surface and Volume Properties
Accessible surface: 610.568	Positive charged surface: 499.588	Negative charged surface: 110.979	Volume: 336.125
Hydrophobic surface: 529.187	Hydrophilic surface: 81.381

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:

MMs01428330
ENAMINE-ZINC03415178