MMsINC Database Search


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MMsINC code: MMs03143929

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1cc2CC(NCC(O)c3ccccc3)CCc2cc1

InChI:

InChI=1/C18H21NO2/c20-17-9-7-13-6-8-16(10-15(13)11-17)19-12-18(21)14-4-2-1-3-5-14/h1-5,7,9,11,16,18-21H,6,8,10,12H2/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.524 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -2.7759	SlogP: 2.66814	Reactive groups: 0

Topological Properties
Globularity: 0.0651324	Sterimol/B1: 2.43125	Sterimol/B2: 3.82878	Sterimol/B3: 5.13234
Sterimol/B4: 5.70367	Sterimol/L: 16.3025

Surface and Volume Properties
Accessible surface: 550.804	Positive charged surface: 346.473	Negative charged surface: 204.332	Volume: 289.75
Hydrophobic surface: 446.99	Hydrophilic surface: 103.814

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Ions/Tautomers related molecules

MMs03143930
PUBCHEM-ZINC04635603