MMsINC Database Search


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MMsINC code: MMs00710964

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)CCC(C)C

InChI:

InChI=1/C20H25NO2/c1-15(2)11-12-23-14-16(22)13-21-19-9-5-3-7-17(19)18-8-4-6-10-20(18)21/h3-10,15-16,22H,11-14H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2998 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.91499	SlogP: 4.4845	Reactive groups: 0

Topological Properties
Globularity: 0.0454269	Sterimol/B1: 2.93877	Sterimol/B2: 4.027	Sterimol/B3: 4.93767
Sterimol/B4: 6.9794	Sterimol/L: 17.3131

Surface and Volume Properties
Accessible surface: 606.507	Positive charged surface: 388.735	Negative charged surface: 206.57	Volume: 332.625
Hydrophobic surface: 531.156	Hydrophilic surface: 75.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.