MMsINC Database Search


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MMsINC code: MMs02840792

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(=O)C(CCN1CCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H21NO2/c20-18(21)17(10-13-19-11-3-4-12-19)16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-9,17H,3-4,10-13H2,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9077 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.82023	SlogP: 3.4939	Reactive groups: 0

Topological Properties
Globularity: 0.097923	Sterimol/B1: 2.73419	Sterimol/B2: 3.28915	Sterimol/B3: 5.74795
Sterimol/B4: 6.63887	Sterimol/L: 15.4016

Surface and Volume Properties
Accessible surface: 538.882	Positive charged surface: 354.344	Negative charged surface: 174.881	Volume: 288.375
Hydrophobic surface: 460.168	Hydrophilic surface: 78.714

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.