MMsINC Database Search


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MMsINC code: MMs02203465

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCC)c1cc(ccc1)C

InChI:

InChI=1/C22H21NO2/c1-3-5-17-8-13-21(23-15-17)18-9-11-19(12-10-18)22(24)25-20-7-4-6-16(2)14-20/h4,6-15H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3072 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.30081	SlogP: 5.22869	Reactive groups: 0

Topological Properties
Globularity: 0.0275759	Sterimol/B1: 2.9286	Sterimol/B2: 3.553	Sterimol/B3: 3.80352
Sterimol/B4: 3.98984	Sterimol/L: 21.4846

Surface and Volume Properties
Accessible surface: 634.119	Positive charged surface: 387.766	Negative charged surface: 241.458	Volume: 342
Hydrophobic surface: 567.818	Hydrophilic surface: 66.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.