MMsINC Database Search


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MMsINC code: MMs02574647

Type: Neutral
Formula: C₂₄H₂₂NO₃+

SMILES:

[o+]1c2c(cc(O)cc2)c(N(Cc2ccccc2)C)cc1-c1ccc(OC)cc1

InChI:

InChI=1/C24H21NO3/c1-25(16-17-6-4-3-5-7-17)22-15-24(18-8-11-20(27-2)12-9-18)28-23-13-10-19(26)14-21(22)23/h3-15H,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.164 kcal/mol

Physical Properties
Molecular Weight: 372.444 g/mol	logS: -6.88338	SlogP: 5.9979	Reactive groups: 0

Topological Properties
Globularity: 0.0428136	Sterimol/B1: 2.2937	Sterimol/B2: 5.04339	Sterimol/B3: 5.13694
Sterimol/B4: 8.29754	Sterimol/L: 17.6291

Surface and Volume Properties
Accessible surface: 653.142	Positive charged surface: 419.098	Negative charged surface: 224.708	Volume: 367.75
Hydrophobic surface: 568.886	Hydrophilic surface: 84.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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.