MMsINC Database Search


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

MMsINC code: MMs00862091

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H21NO/c1-14(2)15-7-9-17(10-8-15)19-13-21(24)23-20-12-11-16-5-3-4-6-18(16)22(19)20/h3-12,14,19H,13H2,1-2H3,(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9044 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.67746	SlogP: 5.4373	Reactive groups: 0

Topological Properties
Globularity: 0.198127	Sterimol/B1: 4.09898	Sterimol/B2: 4.1081	Sterimol/B3: 5.18629
Sterimol/B4: 5.7941	Sterimol/L: 14.2883

Surface and Volume Properties
Accessible surface: 555.167	Positive charged surface: 325.124	Negative charged surface: 221.139	Volume: 325.25
Hydrophobic surface: 453.863	Hydrophilic surface: 101.304

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.