MMsINC Database Search


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MMsINC code: MMs03532813

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)Cc1ccncc1)c1ccccc1

InChI:

InChI=1/C19H25N3O2/c23-18(16-24-19-4-2-1-3-5-19)15-22-12-10-21(11-13-22)14-17-6-8-20-9-7-17/h1-9,18,23H,10-16H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1226 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -1.66271	SlogP: 0.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0385635	Sterimol/B1: 3.53617	Sterimol/B2: 3.7059	Sterimol/B3: 3.94836
Sterimol/B4: 4.37768	Sterimol/L: 20.6651

Surface and Volume Properties
Accessible surface: 634.681	Positive charged surface: 475.139	Negative charged surface: 159.543	Volume: 340.875
Hydrophobic surface: 556.001	Hydrophilic surface: 78.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03532812
PUBCHEM-ZINC06080149