MMsINC Database Search


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MMsINC code: MMs00854117

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)Cc2ccc(cc2)C)C(=CC1=O)CCC

InChI:

InChI=1/C22H23NO3/c1-3-4-17-11-21(24)26-22-18(17)9-10-20-19(22)13-23(14-25-20)12-16-7-5-15(2)6-8-16/h5-11H,3-4,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9346 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -6.14983	SlogP: 4.98242	Reactive groups: 0

Topological Properties
Globularity: 0.0403916	Sterimol/B1: 2.80519	Sterimol/B2: 3.53534	Sterimol/B3: 3.72245
Sterimol/B4: 7.33852	Sterimol/L: 19.727

Surface and Volume Properties
Accessible surface: 622.44	Positive charged surface: 403.877	Negative charged surface: 218.562	Volume: 348
Hydrophobic surface: 504.852	Hydrophilic surface: 117.588

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.