MMsINC Database Search


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MMsINC code: MMs00092866

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(Nc1c2CCCCc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO/c1-13-9-11-15(12-10-13)18(20)19-17-8-4-6-14-5-2-3-7-16(14)17/h4,6,8-12H,2-3,5,7H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2231 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -5.39158	SlogP: 4.12606	Reactive groups: 0

Topological Properties
Globularity: 0.0272219	Sterimol/B1: 2.65685	Sterimol/B2: 3.16976	Sterimol/B3: 3.7867
Sterimol/B4: 6.27194	Sterimol/L: 15.7126

Surface and Volume Properties
Accessible surface: 518.017	Positive charged surface: 324.909	Negative charged surface: 193.107	Volume: 275.125
Hydrophobic surface: 487.571	Hydrophilic surface: 30.446

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.