MMsINC Database Search


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

MMsINC code: MMs00842579

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)(C(=O)NC1CCCC1)C

InChI:

InChI=1/C19H26N2O2/c1-19(18(23)20-16-9-5-6-10-16)13-11-17(22)21(19)14-12-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-14H2,1H3,(H,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8018 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -3.17472	SlogP: 2.66897	Reactive groups: 0

Topological Properties
Globularity: 0.176415	Sterimol/B1: 2.28749	Sterimol/B2: 3.304	Sterimol/B3: 6.26337
Sterimol/B4: 7.77711	Sterimol/L: 14.5288

Surface and Volume Properties
Accessible surface: 572.881	Positive charged surface: 362.939	Negative charged surface: 209.943	Volume: 325.5
Hydrophobic surface: 502.886	Hydrophilic surface: 69.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.