MMsINC Database Search


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MMsINC code: MMs00536105

Type: Neutral
Formula: C₂₅H₂₉NO

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=N\c1cc2c(cc1)cccc2)C(C)(C)C

InChI:

InChI=1/C25H29NO/c1-24(2,3)21-13-17(14-22(23(21)27)25(4,5)6)16-26-20-12-11-18-9-7-8-10-19(18)15-20/h7-16,27H,1-6H3/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.459 kcal/mol

Physical Properties
Molecular Weight: 359.513 g/mol	logS: -8.23781	SlogP: 6.891	Reactive groups: 0

Topological Properties
Globularity: 0.057826	Sterimol/B1: 2.27862	Sterimol/B2: 3.54368	Sterimol/B3: 4.20065
Sterimol/B4: 9.65519	Sterimol/L: 17.6237

Surface and Volume Properties
Accessible surface: 668.595	Positive charged surface: 411.656	Negative charged surface: 245.42	Volume: 385.625
Hydrophobic surface: 539.049	Hydrophilic surface: 129.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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.