MMsINC Database Search


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MMsINC code: MMs00820945

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

OC1CCN(CC1)Cc1c2c3c4c(cc2)cccc4ccc3cc1

InChI:

InChI=1/C22H21NO/c24-19-10-12-23(13-11-19)14-18-7-6-17-5-4-15-2-1-3-16-8-9-20(18)22(17)21(15)16/h1-9,19,24H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.4 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.69131	SlogP: 4.8071	Reactive groups: 0

Topological Properties
Globularity: 0.106564	Sterimol/B1: 3.13541	Sterimol/B2: 3.51929	Sterimol/B3: 4.53942
Sterimol/B4: 7.29118	Sterimol/L: 14.9161

Surface and Volume Properties
Accessible surface: 554.123	Positive charged surface: 340.339	Negative charged surface: 182.237	Volume: 318.625
Hydrophobic surface: 496.802	Hydrophilic surface: 57.321

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00820946
CHEMBRIDGE-ZINC04988859