MMsINC Database Search


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MMsINC code: MMs01612812

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NC1CCCc2c1cccc2)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/h2-3,5,7,9-12,17H,4,6,8H2,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0452 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.67369	SlogP: 3.89789	Reactive groups: 0

Topological Properties
Globularity: 0.074558	Sterimol/B1: 2.67379	Sterimol/B2: 4.40735	Sterimol/B3: 4.47252
Sterimol/B4: 5.24555	Sterimol/L: 15.2289

Surface and Volume Properties
Accessible surface: 513.038	Positive charged surface: 313.487	Negative charged surface: 199.551	Volume: 274.625
Hydrophobic surface: 484.059	Hydrophilic surface: 28.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.