MMsINC Database Search


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MMsINC code: MMs02314093

Type: Neutral
Formula: C₂₅H₂₉NO₂

SMILES:

Oc1c(cc(cc1C)C)CN(Cc1cc(cc(C)c1O)C)c1ccc(cc1)C

InChI:

InChI=1/C25H29NO2/c1-16-6-8-23(9-7-16)26(14-21-12-17(2)10-19(4)24(21)27)15-22-13-18(3)11-20(5)25(22)28/h6-13,27-28H,14-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.788 kcal/mol

Physical Properties
Molecular Weight: 375.512 g/mol	logS: -5.86689	SlogP: 6.3795	Reactive groups: 0

Topological Properties
Globularity: 0.130041	Sterimol/B1: 1.969	Sterimol/B2: 4.29449	Sterimol/B3: 4.29667
Sterimol/B4: 11.3461	Sterimol/L: 16.0506

Surface and Volume Properties
Accessible surface: 670.127	Positive charged surface: 426.179	Negative charged surface: 243.948	Volume: 396.75
Hydrophobic surface: 620.734	Hydrophilic surface: 49.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.