MMsINC Database Search


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

MMsINC code: MMs01030752

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNC(CCc1ccccc1)C)C

InChI:

InChI=1/C21H24N2O2/c1-15(12-13-16-8-4-3-5-9-16)22-14-18-17-10-6-7-11-19(17)23(2)20(18)21(24)25/h3-11,15,22H,12-14H2,1-2H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9291 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.78996	SlogP: 4.61297	Reactive groups: 0

Topological Properties
Globularity: 0.108017	Sterimol/B1: 2.07946	Sterimol/B2: 3.32553	Sterimol/B3: 5.02398
Sterimol/B4: 8.59407	Sterimol/L: 16.8201

Surface and Volume Properties
Accessible surface: 618.045	Positive charged surface: 394.631	Negative charged surface: 217.473	Volume: 346.875
Hydrophobic surface: 513.108	Hydrophilic surface: 104.937

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.