MMsINC Database Search


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MMsINC code: MMs02952181

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O1CCN(CC1)CCCCCOc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H25NO2/c1(4-10-20-11-14-21-15-12-20)5-13-22-19-9-8-17-6-2-3-7-18(17)16-19/h2-3,6-9,16H,1,4-5,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4661 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.10782	SlogP: 3.7211	Reactive groups: 0

Topological Properties
Globularity: 0.0159883	Sterimol/B1: 3.1222	Sterimol/B2: 3.15901	Sterimol/B3: 3.77973
Sterimol/B4: 4.37929	Sterimol/L: 20.7378

Surface and Volume Properties
Accessible surface: 609.473	Positive charged surface: 441.62	Negative charged surface: 156.782	Volume: 313.875
Hydrophobic surface: 586.699	Hydrophilic surface: 22.774

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

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

MMs02952182
PUBCHEM-ZINC02880566