MMsINC Database Search


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MMsINC code: MMs01334214

Type: Neutral
Formula: C₂₆H₃₂N₂O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(Nc1ncccc1)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C26H32N2O/c1-25(2,3)20-16-19(17-21(24(20)29)26(4,5)6)23(18-12-8-7-9-13-18)28-22-14-10-11-15-27-22/h7-17,23,29H,1-6H3,(H,27,28)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.126 kcal/mol

Physical Properties
Molecular Weight: 388.555 g/mol	logS: -6.82057	SlogP: 6.6792	Reactive groups: 0

Topological Properties
Globularity: 0.296094	Sterimol/B1: 2.34453	Sterimol/B2: 4.30227	Sterimol/B3: 6.93582
Sterimol/B4: 9.74276	Sterimol/L: 14.5422

Surface and Volume Properties
Accessible surface: 688.803	Positive charged surface: 437.858	Negative charged surface: 250.945	Volume: 413.375
Hydrophobic surface: 548.314	Hydrophilic surface: 140.489

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

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.