MMsINC Database Search


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MMsINC code: MMs01058324

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCc1ccccc1C)Cc1ccc(cc1)C

InChI:

InChI=1/C27H28N2O2/c1-19-11-13-21(14-12-19)18-29-25-10-6-5-9-23(25)24(26(29)27(30)31)17-28-16-15-22-8-4-3-7-20(22)2/h3-14,28H,15-18H2,1-2H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0762 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -5.97672	SlogP: 5.86971	Reactive groups: 0

Topological Properties
Globularity: 0.0505157	Sterimol/B1: 2.1208	Sterimol/B2: 3.16562	Sterimol/B3: 5.86485
Sterimol/B4: 8.22444	Sterimol/L: 20.5047

Surface and Volume Properties
Accessible surface: 728.896	Positive charged surface: 434.734	Negative charged surface: 289.029	Volume: 423.5
Hydrophobic surface: 631.089	Hydrophilic surface: 97.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.