MMsINC Database Search


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MMsINC code: MMs03030316

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

OC(=O)C(CCN1CCCCC1)(C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H25NO2/c1-20(19(22)23,12-15-21-13-5-2-6-14-21)18-11-7-9-16-8-3-4-10-17(16)18/h3-4,7-11H,2,5-6,12-15H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8535 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.22377	SlogP: 4.0581	Reactive groups: 0

Topological Properties
Globularity: 0.0725997	Sterimol/B1: 2.41986	Sterimol/B2: 2.73517	Sterimol/B3: 5.7505
Sterimol/B4: 6.78508	Sterimol/L: 16.4807

Surface and Volume Properties
Accessible surface: 558.302	Positive charged surface: 371.408	Negative charged surface: 178.693	Volume: 317.375
Hydrophobic surface: 476.343	Hydrophilic surface: 81.959

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.