MMsINC Database Search


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

MMsINC code: MMs03701017

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=Cc1c2cc(ccc2[nH]c1-c1ncccc1)C(CC)C

InChI:

InChI=1/C18H18N2O/c1-3-12(2)13-7-8-16-14(10-13)15(11-21)18(20-16)17-6-4-5-9-19-17/h4-12,20H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2761 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.80631	SlogP: 4.5559	Reactive groups: 1

Topological Properties
Globularity: 0.0400383	Sterimol/B1: 2.33328	Sterimol/B2: 3.93975	Sterimol/B3: 4.89124
Sterimol/B4: 5.04753	Sterimol/L: 16.9481

Surface and Volume Properties
Accessible surface: 527.673	Positive charged surface: 338.731	Negative charged surface: 183.407	Volume: 287.125
Hydrophobic surface: 405.875	Hydrophilic surface: 121.798

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.