MMsINC Database Search


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MMsINC code: MMs02302166

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O1CCN(CC1)C(C(O)(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-2-20(22,18-11-7-4-8-12-18)19(17-9-5-3-6-10-17)21-13-15-23-16-14-21/h3-12,19,22H,2,13-16H2,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.94 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -3.64215	SlogP: 3.7647	Reactive groups: 0

Topological Properties
Globularity: 0.243401	Sterimol/B1: 2.41303	Sterimol/B2: 2.77752	Sterimol/B3: 4.76781
Sterimol/B4: 9.72081	Sterimol/L: 13.1169

Surface and Volume Properties
Accessible surface: 519.424	Positive charged surface: 356.627	Negative charged surface: 162.797	Volume: 316
Hydrophobic surface: 472.911	Hydrophilic surface: 46.513

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: no related molecules available.