MMsINC Database Search


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

MMsINC code: MMs00080013

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C1Nc2c(cc(C)c(c2)C)C(C1)c1ccccc1C

InChI:

InChI=1/C18H19NO/c1-11-6-4-5-7-14(11)15-10-18(20)19-17-9-13(3)12(2)8-16(15)17/h4-9,15H,10H2,1-3H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6728 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.71698	SlogP: 4.08596	Reactive groups: 0

Topological Properties
Globularity: 0.223732	Sterimol/B1: 2.53498	Sterimol/B2: 3.4637	Sterimol/B3: 5.4669
Sterimol/B4: 7.34894	Sterimol/L: 12.5881

Surface and Volume Properties
Accessible surface: 494.081	Positive charged surface: 290.278	Negative charged surface: 203.804	Volume: 273.375
Hydrophobic surface: 431.55	Hydrophilic surface: 62.531

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