MMsINC Database Search


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MMsINC code: MMs00561822

Type: Neutral
Formula: C₂₇H₃₁NO₂

SMILES:

Oc1c(cc(cc1Nc1ccccc1C(=O)c1ccccc1)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C27H31NO2/c1-26(2,3)19-16-21(27(4,5)6)25(30)23(17-19)28-22-15-11-10-14-20(22)24(29)18-12-8-7-9-13-18/h7-17,28,30H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.874 kcal/mol

Physical Properties
Molecular Weight: 401.55 g/mol	logS: -8.44177	SlogP: 6.9618	Reactive groups: 0

Topological Properties
Globularity: 0.262246	Sterimol/B1: 2.38266	Sterimol/B2: 3.71529	Sterimol/B3: 7.18909
Sterimol/B4: 8.12727	Sterimol/L: 13.2619

Surface and Volume Properties
Accessible surface: 677.141	Positive charged surface: 423.591	Negative charged surface: 253.55	Volume: 423.5
Hydrophobic surface: 532.778	Hydrophilic surface: 144.363

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.