MMsINC Database Search


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MMsINC code: MMs01787153

Type: Neutral
Formula: C₂₂H₃₁NO₃

SMILES:

O1CCC(CC1(C)C)(CCC(C)C)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H31NO3/c1-16(2)9-10-22(12-14-26-21(3,4)15-22)11-13-23-19(24)17-7-5-6-8-18(17)20(23)25/h5-8,16H,9-15H2,1-4H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.457 kcal/mol

Physical Properties
Molecular Weight: 357.494 g/mol	logS: -6.13837	SlogP: 4.6843	Reactive groups: 0

Topological Properties
Globularity: 0.133139	Sterimol/B1: 2.21306	Sterimol/B2: 2.90024	Sterimol/B3: 5.84306
Sterimol/B4: 10.0114	Sterimol/L: 14.6395

Surface and Volume Properties
Accessible surface: 602.219	Positive charged surface: 410.366	Negative charged surface: 191.853	Volume: 364
Hydrophobic surface: 475.705	Hydrophilic surface: 126.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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.