MMsINC Database Search


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MMsINC code: MMs01137478

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(CC)c1ccc(-n2c(cc(C(=O)NCc3ccccc3)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C27H26N2O2/c1-3-31-24-16-14-23(15-17-24)29-20(2)25(18-26(29)22-12-8-5-9-13-22)27(30)28-19-21-10-6-4-7-11-21/h4-18H,3,19H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.297 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -6.54616	SlogP: 6.04782	Reactive groups: 0

Topological Properties
Globularity: 0.0418956	Sterimol/B1: 3.28866	Sterimol/B2: 4.20043	Sterimol/B3: 4.27307
Sterimol/B4: 7.86295	Sterimol/L: 21.2298

Surface and Volume Properties
Accessible surface: 743.5	Positive charged surface: 445.646	Negative charged surface: 297.854	Volume: 419.5
Hydrophobic surface: 663.073	Hydrophilic surface: 80.427

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.