MMsINC Database Search


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MMsINC code: MMs02486830

Type: Neutral
Formula: C₂₄H₂₃NO

SMILES:

O=C1c2c(CCC1CN1CCc3c(C1)cccc3)c1c(cc2)cccc1

InChI:

InChI=1/C24H23NO/c26-24-20(16-25-14-13-17-5-1-2-7-19(17)15-25)10-11-22-21-8-4-3-6-18(21)9-12-23(22)24/h1-9,12,20H,10-11,13-16H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9824 kcal/mol

Physical Properties
Molecular Weight: 341.454 g/mol	logS: -5.8729	SlogP: 4.90954	Reactive groups: 0

Topological Properties
Globularity: 0.0725218	Sterimol/B1: 3.212	Sterimol/B2: 3.65323	Sterimol/B3: 4.31104
Sterimol/B4: 6.46494	Sterimol/L: 17.811

Surface and Volume Properties
Accessible surface: 601.935	Positive charged surface: 369.387	Negative charged surface: 221.983	Volume: 350
Hydrophobic surface: 567.806	Hydrophilic surface: 34.129

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

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Ions/Tautomers related molecules

MMs02486831
NCID-ZINC05700732