MMsINC Database Search


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MMsINC code: MMs02765759

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(CCNc1ccc(cc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO2/c1-13-3-5-16(6-4-13)18(21)11-12-19-17-9-7-15(8-10-17)14(2)20/h3-10,19H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9103 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.9487	SlogP: 3.88252	Reactive groups: 0

Topological Properties
Globularity: 0.00621614	Sterimol/B1: 2.37884	Sterimol/B2: 2.51225	Sterimol/B3: 4.18011
Sterimol/B4: 4.27489	Sterimol/L: 19.6333

Surface and Volume Properties
Accessible surface: 563.991	Positive charged surface: 327.791	Negative charged surface: 236.2	Volume: 289.5
Hydrophobic surface: 471.82	Hydrophilic surface: 92.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.