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MMsINC code: MMs01134874

Type: Ionized
Formula: C₁₉H₂₈N₃O+

SMILES:

O(C)c1ccc(cc1)C[NH2+]CCCCCCNc1ncccc1

InChI:

InChI=1/C19H27N3O/c1-23-18-11-9-17(10-12-18)16-20-13-5-2-3-6-14-21-19-8-4-7-15-22-19/h4,7-12,15,20H,2-3,5-6,13-14,16H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4267 kcal/mol

Physical Properties
Molecular Weight: 314.453 g/mol	logS: -2.60237	SlogP: 3.0925	Reactive groups: 0

Topological Properties
Globularity: 0.0211403	Sterimol/B1: 2.51321	Sterimol/B2: 3.16821	Sterimol/B3: 4.35045
Sterimol/B4: 5.91757	Sterimol/L: 24.0426

Surface and Volume Properties
Accessible surface: 682.876	Positive charged surface: 525.943	Negative charged surface: 156.933	Volume: 344.625
Hydrophobic surface: 593.706	Hydrophilic surface: 89.17

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:

MMs01134873
COMGENEX-ZINC04379173