MMsINC Database Search


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MMsINC code: MMs00610215

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)CCCc1ccccc1

InChI:

InChI=1/C18H21NO/c1-14-11-15(2)13-17(12-14)19-18(20)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6271 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.76132	SlogP: 4.26481	Reactive groups: 0

Topological Properties
Globularity: 0.0445987	Sterimol/B1: 2.46529	Sterimol/B2: 3.37219	Sterimol/B3: 4.01167
Sterimol/B4: 6.35615	Sterimol/L: 17.4721

Surface and Volume Properties
Accessible surface: 561.388	Positive charged surface: 358.197	Negative charged surface: 203.191	Volume: 288.125
Hydrophobic surface: 519.544	Hydrophilic surface: 41.844

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.