MMsINC Database Search


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MMsINC code: MMs00618471

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(Nc1ccc(cc1)C(CC)C)CCc1ccccc1

InChI:

InChI=1/C19H23NO/c1-3-15(2)17-10-12-18(13-11-17)20-19(21)14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5232 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.31784	SlogP: 4.77137	Reactive groups: 0

Topological Properties
Globularity: 0.034648	Sterimol/B1: 2.70568	Sterimol/B2: 2.91044	Sterimol/B3: 4.04059
Sterimol/B4: 4.22569	Sterimol/L: 19.7276

Surface and Volume Properties
Accessible surface: 579.599	Positive charged surface: 370.835	Negative charged surface: 208.764	Volume: 307.5
Hydrophobic surface: 498.169	Hydrophilic surface: 81.43

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.