MMsINC Database Search


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MMsINC code: MMs01060030

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C26H26N2O2/c1-18-19(2)28(17-20-8-5-4-6-9-20)25-13-12-22(15-24(18)25)26(29)27-16-21-10-7-11-23(14-21)30-3/h4-15H,16-17H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1065 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.77496	SlogP: 5.77784	Reactive groups: 0

Topological Properties
Globularity: 0.0628176	Sterimol/B1: 2.21167	Sterimol/B2: 3.84589	Sterimol/B3: 4.74726
Sterimol/B4: 9.58745	Sterimol/L: 19.2201

Surface and Volume Properties
Accessible surface: 719.985	Positive charged surface: 445.139	Negative charged surface: 269.041	Volume: 406.125
Hydrophobic surface: 647.531	Hydrophilic surface: 72.454

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.