MMsINC Database Search


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MMsINC code: MMs02193260

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

OC1(CCN(CC1C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-20-13-12-19(22,16-10-6-3-7-11-16)17(14-20)18(21)15-8-4-2-5-9-15/h2-11,17,22H,12-14H2,1H3/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4638 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.26013	SlogP: 3.0203	Reactive groups: 0

Topological Properties
Globularity: 0.184115	Sterimol/B1: 3.61231	Sterimol/B2: 3.61418	Sterimol/B3: 3.86512
Sterimol/B4: 6.49082	Sterimol/L: 12.8515

Surface and Volume Properties
Accessible surface: 500.948	Positive charged surface: 358.637	Negative charged surface: 142.312	Volume: 299.5
Hydrophobic surface: 458.644	Hydrophilic surface: 42.304

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02193261
NANOSIN-ZINC00977219