MMsINC Database Search


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

MMsINC code: MMs00307730

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CNC1CCCCC1C

InChI:

InChI=1/C18H24N2O2/c1-12-5-3-4-6-16(12)19-11-14-9-13-7-8-15(22-2)10-17(13)20-18(14)21/h7-10,12,16,19H,3-6,11H2,1-2H3,(H,20,21)/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8517 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.71501	SlogP: 3.199	Reactive groups: 0

Topological Properties
Globularity: 0.0583212	Sterimol/B1: 2.26956	Sterimol/B2: 4.20395	Sterimol/B3: 4.37351
Sterimol/B4: 5.50759	Sterimol/L: 18.3535

Surface and Volume Properties
Accessible surface: 558.725	Positive charged surface: 405.443	Negative charged surface: 153.282	Volume: 304.125
Hydrophobic surface: 457.561	Hydrophilic surface: 101.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00307731
ASINEX-ZINC04130508