MMsINC Database Search


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MMsINC code: MMs03022540

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(c1ccccc1OC(CN1CCCC1)C)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-16(15-20-13-7-8-14-20)21-18-11-5-6-12-19(18)22-17-9-3-2-4-10-17/h2-6,9-12,16H,7-8,13-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2877 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.99545	SlogP: 4.342	Reactive groups: 0

Topological Properties
Globularity: 0.138558	Sterimol/B1: 2.5045	Sterimol/B2: 2.63458	Sterimol/B3: 5.59625
Sterimol/B4: 7.70493	Sterimol/L: 14.8427

Surface and Volume Properties
Accessible surface: 585.242	Positive charged surface: 402.208	Negative charged surface: 183.034	Volume: 313.125
Hydrophobic surface: 561.741	Hydrophilic surface: 23.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03022541
PUBCHEM-ZINC03613935