MMsINC Database Search


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MMsINC code: MMs03158580

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(NCCC=1CCCCC=1)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C18H22N2O/c1-13-7-8-16-15(11-13)12-17(20-16)18(21)19-10-9-14-5-3-2-4-6-14/h5,7-8,11-12,20H,2-4,6,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3021 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.4151	SlogP: 4.09662	Reactive groups: 0

Topological Properties
Globularity: 0.0296053	Sterimol/B1: 3.42074	Sterimol/B2: 3.43562	Sterimol/B3: 3.62083
Sterimol/B4: 4.55165	Sterimol/L: 19.4135

Surface and Volume Properties
Accessible surface: 573.986	Positive charged surface: 373.533	Negative charged surface: 194.825	Volume: 295.625
Hydrophobic surface: 489.889	Hydrophilic surface: 84.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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.