MMsINC Database Search


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MMsINC code: MMs00603340

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1152 kcal/mol

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

Topological Properties
Globularity: 0.235141	Sterimol/B1: 2.52567	Sterimol/B2: 4.55328	Sterimol/B3: 5.39464
Sterimol/B4: 8.69466	Sterimol/L: 15.2875

Surface and Volume Properties
Accessible surface: 575.402	Positive charged surface: 342.458	Negative charged surface: 224.012	Volume: 324.125
Hydrophobic surface: 500.799	Hydrophilic surface: 74.603

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

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Ions/Tautomers related molecules: no related molecules available.