MMsINC Database Search


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MMsINC code: MMs00262874

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

Oc1ccc(cc1)-c1ncc(cc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C22H23NO/c1-2-3-4-5-17-6-8-18(9-7-17)20-12-15-22(23-16-20)19-10-13-21(24)14-11-19/h6-16,24H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9487 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -7.12115	SlogP: 5.85387	Reactive groups: 0

Topological Properties
Globularity: 0.0218747	Sterimol/B1: 2.44963	Sterimol/B2: 3.72186	Sterimol/B3: 3.76301
Sterimol/B4: 4.33762	Sterimol/L: 22.2121

Surface and Volume Properties
Accessible surface: 627.715	Positive charged surface: 386.913	Negative charged surface: 225.266	Volume: 336.125
Hydrophobic surface: 539.869	Hydrophilic surface: 87.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.