MMsINC Database Search


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MMsINC code: MMs02375848

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O1CC2(CCN(CC2)CCc2ccccc2)c2c(C1)cccc2

InChI:

InChI=1/C21H25NO/c1-2-6-18(7-3-1)10-13-22-14-11-21(12-15-22)17-23-16-19-8-4-5-9-20(19)21/h1-9H,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.732 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -3.71371	SlogP: 4.05947	Reactive groups: 0

Topological Properties
Globularity: 0.0630314	Sterimol/B1: 3.51586	Sterimol/B2: 3.83898	Sterimol/B3: 3.95534
Sterimol/B4: 4.93531	Sterimol/L: 18.1657

Surface and Volume Properties
Accessible surface: 565.258	Positive charged surface: 386.89	Negative charged surface: 178.368	Volume: 324.125
Hydrophobic surface: 541.701	Hydrophilic surface: 23.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules

MMs02375849
NCID-ZINC01869817