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MMsINC code: MMs01428328

Type: Ionized
Formula: C₁₇H₂₇N₄O+

SMILES:

O=C(NC1CCCCC1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H26N4O/c22-17(19-15-6-2-1-3-7-15)14-20-10-12-21(13-11-20)16-8-4-5-9-18-16/h4-5,8-9,15H,1-3,6-7,10-14H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4387 kcal/mol

Physical Properties
Molecular Weight: 303.43 g/mol	logS: -2.03146	SlogP: 0.2354	Reactive groups: 0

Topological Properties
Globularity: 0.0419962	Sterimol/B1: 2.42173	Sterimol/B2: 3.29964	Sterimol/B3: 3.61837
Sterimol/B4: 5.7928	Sterimol/L: 19.4781

Surface and Volume Properties
Accessible surface: 595.637	Positive charged surface: 487.761	Negative charged surface: 107.876	Volume: 319.5
Hydrophobic surface: 512.441	Hydrophilic surface: 83.196

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:

MMs01428327
ENAMINE-ZINC03415171