MMsINC Database Search


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MMsINC code: MMs01627391

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(Nc1cc2CCCc2cc1)c1cccc(C)c1C

InChI:

InChI=1/C18H19NO/c1-12-5-3-8-17(13(12)2)18(20)19-16-10-9-14-6-4-7-15(14)11-16/h3,5,8-11H,4,6-7H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3171 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -5.66373	SlogP: 4.04438	Reactive groups: 0

Topological Properties
Globularity: 0.0279398	Sterimol/B1: 2.71173	Sterimol/B2: 2.74453	Sterimol/B3: 3.27543
Sterimol/B4: 5.87038	Sterimol/L: 15.7091

Surface and Volume Properties
Accessible surface: 518.117	Positive charged surface: 331.231	Negative charged surface: 186.887	Volume: 276
Hydrophobic surface: 491.58	Hydrophilic surface: 26.537

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.