MMsINC Database Search


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MMsINC code: MMs02860199

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

OC(=O)C(C(C)C)(CCCN(C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H27NO2/c1-15(2)20(19(22)23,13-8-14-21(3)4)18-12-7-10-16-9-5-6-11-17(16)18/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.457 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -4.70183	SlogP: 4.16	Reactive groups: 0

Topological Properties
Globularity: 0.154991	Sterimol/B1: 2.517	Sterimol/B2: 3.36839	Sterimol/B3: 4.86523
Sterimol/B4: 9.21559	Sterimol/L: 14.7702

Surface and Volume Properties
Accessible surface: 558.038	Positive charged surface: 392.843	Negative charged surface: 156.107	Volume: 324.625
Hydrophobic surface: 461.902	Hydrophilic surface: 96.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.