MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01024970

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(C)c1cc2n(C)c(C(O)=O)c(c2cc1)CNCC(C)c1ccccc1

InChI:

InChI=1/C21H24N2O3/c1-14(15-7-5-4-6-8-15)12-22-13-18-17-10-9-16(26-3)11-19(17)23(2)20(18)21(24)25/h4-11,14,22H,12-13H2,1-3H3,(H,24,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0174 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.51313	SlogP: 4.404	Reactive groups: 0

Topological Properties
Globularity: 0.0475459	Sterimol/B1: 2.3604	Sterimol/B2: 4.0702	Sterimol/B3: 4.79638
Sterimol/B4: 8.09984	Sterimol/L: 18.0215

Surface and Volume Properties
Accessible surface: 637.189	Positive charged surface: 438.566	Negative charged surface: 194.254	Volume: 353.375
Hydrophobic surface: 513.3	Hydrophilic surface: 123.889

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.