MMsINC Database Search


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MMsINC code: MMs00581144

Type: Neutral
Formula: C₂₄H₂₁NO

SMILES:

Oc1cc(ccc1)-c1c2CCC(Cc2nc2c1c1c(cc2)cccc1)C

InChI:

InChI=1/C24H21NO/c1-15-9-11-20-22(13-15)25-21-12-10-16-5-2-3-8-19(16)24(21)23(20)17-6-4-7-18(26)14-17/h2-8,10,12,14-15,26H,9,11,13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.007 kcal/mol

Physical Properties
Molecular Weight: 339.438 g/mol	logS: -7.51976	SlogP: 5.88534	Reactive groups: 0

Topological Properties
Globularity: 0.0832262	Sterimol/B1: 3.73385	Sterimol/B2: 4.0279	Sterimol/B3: 5.71894
Sterimol/B4: 6.56719	Sterimol/L: 15.2102

Surface and Volume Properties
Accessible surface: 572.117	Positive charged surface: 365.3	Negative charged surface: 193.244	Volume: 338.875
Hydrophobic surface: 482.966	Hydrophilic surface: 89.151

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.