MMsINC Database Search


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MMsINC code: MMs02853227

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

Oc1ccc(cc1CNc1ccccc1O)CCCCCC

InChI:

InChI=1/C19H25NO2/c1-2-3-4-5-8-15-11-12-18(21)16(13-15)14-20-17-9-6-7-10-19(17)22/h6-7,9-13,20-22H,2-5,8,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6237 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.27536	SlogP: 5.09907	Reactive groups: 0

Topological Properties
Globularity: 0.0681121	Sterimol/B1: 2.36337	Sterimol/B2: 3.67552	Sterimol/B3: 4.28894
Sterimol/B4: 7.99747	Sterimol/L: 18.2159

Surface and Volume Properties
Accessible surface: 622.929	Positive charged surface: 426.702	Negative charged surface: 196.228	Volume: 319
Hydrophobic surface: 498.507	Hydrophilic surface: 124.422

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.