MMsINC Database Search


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MMsINC code: MMs00845749

Type: Ionized
Formula: C₁₉H₃₁N₂O+

SMILES:

O=C(NC1CCCCC1)C([NH+](CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C19H30N2O/c1-4-21(5-2)18(16-13-11-15(3)12-14-16)19(22)20-17-9-7-6-8-10-17/h11-14,17-18H,4-10H2,1-3H3,(H,20,22)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0919 kcal/mol

Physical Properties
Molecular Weight: 303.47 g/mol	logS: -4.00399	SlogP: 2.50522	Reactive groups: 0

Topological Properties
Globularity: 0.0931094	Sterimol/B1: 3.07467	Sterimol/B2: 4.51285	Sterimol/B3: 4.74725
Sterimol/B4: 8.46475	Sterimol/L: 14.7242

Surface and Volume Properties
Accessible surface: 606.967	Positive charged surface: 455.599	Negative charged surface: 151.368	Volume: 340.5
Hydrophobic surface: 530.134	Hydrophilic surface: 76.833

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

MMs00845748
CHEMDIV-ZINC00246245