MMsINC Database Search


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MMsINC code: MMs03354942

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O=C(n1c2CCCCc2c2c1cccc2)C(CCC)C

InChI:

InChI=1/C18H23NO/c1-3-8-13(2)18(20)19-16-11-6-4-9-14(16)15-10-5-7-12-17(15)19/h4,6,9,11,13H,3,5,7-8,10,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5232 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -4.48625	SlogP: 4.59644	Reactive groups: 0

Topological Properties
Globularity: 0.0648917	Sterimol/B1: 2.91603	Sterimol/B2: 3.85158	Sterimol/B3: 4.98175
Sterimol/B4: 6.89233	Sterimol/L: 13.9091

Surface and Volume Properties
Accessible surface: 523.92	Positive charged surface: 349.145	Negative charged surface: 169.092	Volume: 289.625
Hydrophobic surface: 453.851	Hydrophilic surface: 70.069

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.