MMsINC Database Search


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MMsINC code: MMs00118091

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC1(CCN(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(17-9-5-2-6-10-17)11-13-19(14-12-18)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5376 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.37407	SlogP: 3.7481	Reactive groups: 0

Topological Properties
Globularity: 0.138953	Sterimol/B1: 2.88982	Sterimol/B2: 2.99794	Sterimol/B3: 5.13172
Sterimol/B4: 5.46364	Sterimol/L: 15.3445

Surface and Volume Properties
Accessible surface: 513.347	Positive charged surface: 327.89	Negative charged surface: 185.457	Volume: 281.25
Hydrophobic surface: 480.437	Hydrophilic surface: 32.91

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00118092
ASINEX-ZINC00320034