MMsINC Database Search


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MMsINC code: MMs02370944

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O(C)c1ccccc1CCC1CCNc2c1cccc2

InChI:

InChI=1/C18H21NO/c1-20-18-9-5-2-6-15(18)11-10-14-12-13-19-17-8-4-3-7-16(14)17/h2-9,14,19H,10-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1139 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.83651	SlogP: 4.22717	Reactive groups: 0

Topological Properties
Globularity: 0.147911	Sterimol/B1: 2.30971	Sterimol/B2: 2.48563	Sterimol/B3: 5.58023
Sterimol/B4: 7.08012	Sterimol/L: 14.3289

Surface and Volume Properties
Accessible surface: 522.955	Positive charged surface: 374.043	Negative charged surface: 148.912	Volume: 281.625
Hydrophobic surface: 488.462	Hydrophilic surface: 34.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.