MMsINC Database Search


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MMsINC code: MMs01195078

Type: Neutral
Formula: C₂₅H₃₂N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(CC(=O)N(CC)CC)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C25H32N2O3/c1-6-26(7-2)25(28)16-22(18-13-19(29-4)15-20(14-18)30-5)23-17-27(8-3)24-12-10-9-11-21(23)24/h9-15,17,22H,6-8,16H2,1-5H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8827 kcal/mol

Physical Properties
Molecular Weight: 408.542 g/mol	logS: -4.27717	SlogP: 5.3352	Reactive groups: 0

Topological Properties
Globularity: 0.333466	Sterimol/B1: 2.38793	Sterimol/B2: 3.35674	Sterimol/B3: 8.31009
Sterimol/B4: 9.08443	Sterimol/L: 15.175

Surface and Volume Properties
Accessible surface: 718.202	Positive charged surface: 528.813	Negative charged surface: 187.08	Volume: 426.375
Hydrophobic surface: 617.937	Hydrophilic surface: 100.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.