MMsINC Database Search


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MMsINC code: MMs01059171

Type: Neutral
Formula: C₂₅H₂₆N₂O₃

SMILES:

o1c(ccc1C)CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C25H26N2O3/c1-16-8-11-21-22(14-26-13-20-10-9-18(3)30-20)24(25(28)29)27(23(21)12-16)15-19-7-5-4-6-17(19)2/h4-12,26H,13-15H2,1-3H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.314 kcal/mol

Physical Properties
Molecular Weight: 402.494 g/mol	logS: -5.98021	SlogP: 5.99506	Reactive groups: 0

Topological Properties
Globularity: 0.226247	Sterimol/B1: 2.20107	Sterimol/B2: 3.95805	Sterimol/B3: 5.47664
Sterimol/B4: 10.8156	Sterimol/L: 15.4743

Surface and Volume Properties
Accessible surface: 687.312	Positive charged surface: 419.131	Negative charged surface: 264.092	Volume: 401.5
Hydrophobic surface: 581.017	Hydrophilic surface: 106.295

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.