MMsINC Database Search


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MMsINC code: MMs00085254

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

OC(CNc1ccc(cc1)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-10-12-17(13-11-16)23-14-18(25)15-24-21-8-4-2-6-19(21)20-7-3-5-9-22(20)24/h2-13,18,23,25H,14-15H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7351 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.27765	SlogP: 4.84232	Reactive groups: 0

Topological Properties
Globularity: 0.0471713	Sterimol/B1: 3.3293	Sterimol/B2: 4.23102	Sterimol/B3: 5.95263
Sterimol/B4: 5.9687	Sterimol/L: 17.7648

Surface and Volume Properties
Accessible surface: 615.805	Positive charged surface: 352.947	Negative charged surface: 252.288	Volume: 341.625
Hydrophobic surface: 571.843	Hydrophilic surface: 43.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.