MMsINC Database Search


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MMsINC code: MMs00610214

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(Nc1cccc(C)c1C)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3879 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -4.44787	SlogP: 4.26481	Reactive groups: 0

Topological Properties
Globularity: 0.0409792	Sterimol/B1: 3.49997	Sterimol/B2: 3.69617	Sterimol/B3: 3.96414
Sterimol/B4: 5.07772	Sterimol/L: 17.7668

Surface and Volume Properties
Accessible surface: 546.762	Positive charged surface: 342.262	Negative charged surface: 204.5	Volume: 290
Hydrophobic surface: 514.75	Hydrophilic surface: 32.012

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.