MMsINC Database Search


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MMsINC code: MMs01628385

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O(C)c1ccccc1C(=O)NCCC12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C20H27NO2/c1-23-18-5-3-2-4-17(18)19(22)21-7-6-20-11-14-8-15(12-20)10-16(9-14)13-20/h2-5,14-16H,6-13H2,1H3,(H,21,22)/t14-,15+,16-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4848 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -6.44123	SlogP: 4.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0537188	Sterimol/B1: 2.54514	Sterimol/B2: 3.62509	Sterimol/B3: 3.62628
Sterimol/B4: 7.44418	Sterimol/L: 16.3386

Surface and Volume Properties
Accessible surface: 574.493	Positive charged surface: 436.379	Negative charged surface: 138.114	Volume: 321
Hydrophobic surface: 532.934	Hydrophilic surface: 41.559

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

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.