MMsINC Database Search


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MMsINC code: MMs01060068

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

O(CC)c1ccc(cc1)CNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C27H28N2O2/c1-4-31-24-13-10-21(11-14-24)17-28-27(30)23-12-15-26-25(16-23)19(2)20(3)29(26)18-22-8-6-5-7-9-22/h5-16H,4,17-18H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0461 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -6.10217	SlogP: 6.16794	Reactive groups: 0

Topological Properties
Globularity: 0.0395129	Sterimol/B1: 3.41481	Sterimol/B2: 3.98356	Sterimol/B3: 4.01217
Sterimol/B4: 8.06138	Sterimol/L: 20.1212

Surface and Volume Properties
Accessible surface: 745.782	Positive charged surface: 453.912	Negative charged surface: 286.655	Volume: 427.125
Hydrophobic surface: 653.906	Hydrophilic surface: 91.876

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.