MMsINC Database Search


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MMsINC code: MMs03087590

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C19H21NO2/c1-15-14-20(18(21)16-8-4-2-5-9-16)13-12-19(15,22)17-10-6-3-7-11-17/h2-11,15,22H,12-14H2,1H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5837 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -3.74453	SlogP: 3.3679	Reactive groups: 0

Topological Properties
Globularity: 0.128227	Sterimol/B1: 2.47578	Sterimol/B2: 2.48918	Sterimol/B3: 5.29067
Sterimol/B4: 6.18425	Sterimol/L: 15.3784

Surface and Volume Properties
Accessible surface: 528.573	Positive charged surface: 318.176	Negative charged surface: 210.397	Volume: 299.125
Hydrophobic surface: 455.812	Hydrophilic surface: 72.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.