MMsINC Database Search


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MMsINC code: MMs01285787

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(CC(O)CNC(C)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H27NO2/c1-15(2)17-9-11-20(12-10-17)23-14-19(22)13-21-16(3)18-7-5-4-6-8-18/h4-12,15-16,19,21-22H,13-14H2,1-3H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.103 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.59913	SlogP: 3.996	Reactive groups: 0

Topological Properties
Globularity: 0.0481519	Sterimol/B1: 2.92796	Sterimol/B2: 3.02809	Sterimol/B3: 4.87972
Sterimol/B4: 5.2562	Sterimol/L: 20.1847

Surface and Volume Properties
Accessible surface: 643.75	Positive charged surface: 416.87	Negative charged surface: 226.88	Volume: 339.75
Hydrophobic surface: 528.909	Hydrophilic surface: 114.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01285788
ENAMINE-ZINC02692861