MMsINC Database Search


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MMsINC code: MMs01399487

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(CC(O)C[NH+](Cc1ccccc1)CCC)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-2-13-20(14-17-9-5-3-6-10-17)15-18(21)16-22-19-11-7-4-8-12-19/h3-12,18,21H,2,13-16H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0227 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -3.4031	SlogP: 2.1878	Reactive groups: 0

Topological Properties
Globularity: 0.0730425	Sterimol/B1: 2.34812	Sterimol/B2: 2.95354	Sterimol/B3: 4.57375
Sterimol/B4: 8.80786	Sterimol/L: 18.3078

Surface and Volume Properties
Accessible surface: 607.813	Positive charged surface: 407.517	Negative charged surface: 200.296	Volume: 327.75
Hydrophobic surface: 541.67	Hydrophilic surface: 66.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01399486
ENAMINE-ZINC03367454