MMsINC Database Search


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

MMsINC code: MMs00119421

Type: Neutral
Formula: C₂₁H₂₈N₂O

SMILES:

O=C(NC(Cc1ccccc1)C)Cc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C21H28N2O/c1-4-23(5-2)20-13-11-19(12-14-20)16-21(24)22-17(3)15-18-9-7-6-8-10-18/h6-14,17H,4-5,15-16H2,1-3H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1166 kcal/mol

Physical Properties
Molecular Weight: 324.468 g/mol	logS: -4.33089	SlogP: 3.82264	Reactive groups: 0

Topological Properties
Globularity: 0.0697041	Sterimol/B1: 3.18343	Sterimol/B2: 3.63133	Sterimol/B3: 4.27221
Sterimol/B4: 7.53489	Sterimol/L: 15.826

Surface and Volume Properties
Accessible surface: 644.741	Positive charged surface: 428.476	Negative charged surface: 216.265	Volume: 353
Hydrophobic surface: 539.793	Hydrophilic surface: 104.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.