MMsINC Database Search


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MMsINC code: MMs00649532

Type: Neutral
Formula: C₂₃H₂₅NO₃

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1OC)CNc1ccc(OC)cc1

InChI:

InChI=1/C23H25NO3/c1-17-4-6-18(7-5-17)16-27-22-13-8-19(14-23(22)26-3)15-24-20-9-11-21(25-2)12-10-20/h4-14,24H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.366 kcal/mol

Physical Properties
Molecular Weight: 363.457 g/mol	logS: -5.3422	SlogP: 5.73612	Reactive groups: 0

Topological Properties
Globularity: 0.0399636	Sterimol/B1: 3.25567	Sterimol/B2: 3.80341	Sterimol/B3: 4.14284
Sterimol/B4: 6.13105	Sterimol/L: 23.4099

Surface and Volume Properties
Accessible surface: 708.341	Positive charged surface: 484.486	Negative charged surface: 223.855	Volume: 372
Hydrophobic surface: 664.168	Hydrophilic surface: 44.173

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

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Ions/Tautomers related molecules: no related molecules available.