MMsINC Database Search


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MMsINC code: MMs00326300

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4595 kcal/mol

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

Topological Properties
Globularity: 0.189316	Sterimol/B1: 3.53606	Sterimol/B2: 3.67906	Sterimol/B3: 4.02735
Sterimol/B4: 6.13193	Sterimol/L: 12.8678

Surface and Volume Properties
Accessible surface: 498.99	Positive charged surface: 359.431	Negative charged surface: 139.559	Volume: 300.375
Hydrophobic surface: 455.108	Hydrophilic surface: 43.882

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

MMs00326301
ASINEX-ZINC04342758