MMsINC Database Search


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MMsINC code: MMs00581147

Type: Neutral
Formula: C₂₄H₂₁NO

SMILES:

Oc1ccccc1-c1c2CCC(Cc2nc2c1c1c(cc2)cccc1)C

InChI:

InChI=1/C24H21NO/c1-15-10-12-18-21(14-15)25-20-13-11-16-6-2-3-7-17(16)24(20)23(18)19-8-4-5-9-22(19)26/h2-9,11,13,15,26H,10,12,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.821 kcal/mol

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

Topological Properties
Globularity: 0.0848313	Sterimol/B1: 3.80072	Sterimol/B2: 4.00932	Sterimol/B3: 5.56099
Sterimol/B4: 6.78907	Sterimol/L: 15.2592

Surface and Volume Properties
Accessible surface: 562.7	Positive charged surface: 355.165	Negative charged surface: 195.445	Volume: 341.125
Hydrophobic surface: 491.844	Hydrophilic surface: 70.856

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.