MMsINC Database Search


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

MMsINC code: MMs00397960

Type: Neutral
Formula: C₁₉H₂₉N₃O₂

SMILES:

O1CCCC1CNCC(=O)Nc1ccccc1N1CCCCCC1

InChI:

InChI=1/C19H29N3O2/c23-19(15-20-14-16-8-7-13-24-16)21-17-9-3-4-10-18(17)22-11-5-1-2-6-12-22/h3-4,9-10,16,20H,1-2,5-8,11-15H2,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.797 kcal/mol

Physical Properties
Molecular Weight: 331.46 g/mol	logS: -2.93226	SlogP: 2.7741	Reactive groups: 0

Topological Properties
Globularity: 0.0611108	Sterimol/B1: 2.52829	Sterimol/B2: 3.70579	Sterimol/B3: 4.00041
Sterimol/B4: 9.31944	Sterimol/L: 16.9509

Surface and Volume Properties
Accessible surface: 622.12	Positive charged surface: 480.651	Negative charged surface: 141.469	Volume: 340.875
Hydrophobic surface: 557.824	Hydrophilic surface: 64.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.