MMsINC Database Search


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MMsINC code: MMs03032534

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

O(C)c1c-2c3C([NH+](CCc3cc1O)C)Cc1c-2cccc1

InChI:

InChI=1/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5461 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -3.71449	SlogP: 1.83124	Reactive groups: 0

Topological Properties
Globularity: 0.0935438	Sterimol/B1: 3.04142	Sterimol/B2: 3.19795	Sterimol/B3: 4.11134
Sterimol/B4: 7.68566	Sterimol/L: 12.1314

Surface and Volume Properties
Accessible surface: 492.344	Positive charged surface: 364.603	Negative charged surface: 122.15	Volume: 285.875
Hydrophobic surface: 414.325	Hydrophilic surface: 78.019

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:

MMs03032533
PUBCHEM-ZINC03644819