MMsINC Database Search


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MMsINC code: MMs01824110

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O(C(n1c2c(c3c1cccc3)cccc2)C)CCCC

InChI:

InChI=1/C18H21NO/c1-3-4-13-20-14(2)19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14H,3-4,13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0587 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.81025	SlogP: 5.2252	Reactive groups: 0

Topological Properties
Globularity: 0.113555	Sterimol/B1: 2.47989	Sterimol/B2: 5.60065	Sterimol/B3: 5.75592
Sterimol/B4: 5.78932	Sterimol/L: 15.2133

Surface and Volume Properties
Accessible surface: 535.115	Positive charged surface: 333.193	Negative charged surface: 190.826	Volume: 287.875
Hydrophobic surface: 490.054	Hydrophilic surface: 45.061

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.