MMsINC Database Search


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MMsINC code: MMs01848948

Type: Neutral
Formula: C₂₂H₂₇NO₃

SMILES:

O1CCC(N(C(C)c2ccccc2)C(Oc2ccccc2)=O)CC1(C)C

InChI:

InChI=1/C22H27NO3/c1-17(18-10-6-4-7-11-18)23(19-14-15-25-22(2,3)16-19)21(24)26-20-12-8-5-9-13-20/h4-13,17,19H,14-16H2,1-3H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8035 kcal/mol

Physical Properties
Molecular Weight: 353.462 g/mol	logS: -4.91082	SlogP: 5.3017	Reactive groups: 0

Topological Properties
Globularity: 0.225265	Sterimol/B1: 2.13261	Sterimol/B2: 4.80864	Sterimol/B3: 6.82066
Sterimol/B4: 7.33562	Sterimol/L: 15.4285

Surface and Volume Properties
Accessible surface: 604.642	Positive charged surface: 365.804	Negative charged surface: 238.838	Volume: 359.25
Hydrophobic surface: 525.43	Hydrophilic surface: 79.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.