MMsINC Database Search


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MMsINC code: MMs02841181

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC(C1CCCCC1)(c1ccccc1)c1cccnc1

InChI:

InChI=1/C18H21NO/c20-18(15-8-3-1-4-9-15,16-10-5-2-6-11-16)17-12-7-13-19-14-17/h1,3-4,7-9,12-14,16,20H,2,5-6,10-11H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3766 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.84003	SlogP: 4.2093	Reactive groups: 0

Topological Properties
Globularity: 0.271556	Sterimol/B1: 2.2723	Sterimol/B2: 3.51175	Sterimol/B3: 4.23471
Sterimol/B4: 9.22441	Sterimol/L: 11.5979

Surface and Volume Properties
Accessible surface: 489.749	Positive charged surface: 336.907	Negative charged surface: 152.842	Volume: 280
Hydrophobic surface: 456.405	Hydrophilic surface: 33.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.