MMsINC Database Search


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

MMsINC code: MMs00603341

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

Oc1ccc2c(cccc2)c1C(NC(=O)CCC)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-2-8-19(24)22-21(16-10-4-3-5-11-16)20-17-12-7-6-9-15(17)13-14-18(20)23/h3-7,9-14,21,23H,2,8H2,1H3,(H,22,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3443 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.53919	SlogP: 4.6466	Reactive groups: 0

Topological Properties
Globularity: 0.231735	Sterimol/B1: 2.4637	Sterimol/B2: 4.59818	Sterimol/B3: 5.28376
Sterimol/B4: 8.75985	Sterimol/L: 15.1541

Surface and Volume Properties
Accessible surface: 583.636	Positive charged surface: 340.379	Negative charged surface: 233.302	Volume: 324
Hydrophobic surface: 507.508	Hydrophilic surface: 76.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.