MMsINC Database Search


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MMsINC code: MMs02314974

Type: Neutral
Formula: C₂₈H₃₅NO₂

SMILES:

Oc1ccc(cc1CN(Cc1cc(ccc1O)C(C)(C)C)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C28H35NO2/c1-27(2,3)22-12-14-25(30)20(16-22)18-29(24-10-8-7-9-11-24)19-21-17-23(28(4,5)6)13-15-26(21)31/h7-17,30-31H,18-19H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.32 kcal/mol

Physical Properties
Molecular Weight: 417.593 g/mol	logS: -8.16335	SlogP: 7.4324	Reactive groups: 0

Topological Properties
Globularity: 0.140221	Sterimol/B1: 4.2461	Sterimol/B2: 5.48236	Sterimol/B3: 5.53284
Sterimol/B4: 5.89007	Sterimol/L: 17.1077

Surface and Volume Properties
Accessible surface: 695.347	Positive charged surface: 454.049	Negative charged surface: 241.298	Volume: 445.5
Hydrophobic surface: 520.938	Hydrophilic surface: 174.409

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.