MMsINC Database Search


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

MMsINC code: MMs01081299

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2CCNC)cc1

InChI:

InChI=1/C18H20N2O/c1-19-10-9-15-12-20-18-8-7-16(11-17(15)18)21-13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3835 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.29503	SlogP: 3.77517	Reactive groups: 0

Topological Properties
Globularity: 0.0600328	Sterimol/B1: 2.39274	Sterimol/B2: 2.94847	Sterimol/B3: 4.30463
Sterimol/B4: 8.98985	Sterimol/L: 15.5914

Surface and Volume Properties
Accessible surface: 573.26	Positive charged surface: 385.496	Negative charged surface: 182.942	Volume: 293
Hydrophobic surface: 490.184	Hydrophilic surface: 83.076

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

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

MMs01081300
CHEMSTAR-ZINC02462077