MMsINC Database Search


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MMsINC code: MMs02202044

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C19H23NO/c1-3-4-8-16-11-13-18(14-12-16)19(21)20-15(2)17-9-6-5-7-10-17/h5-7,9-15H,3-4,8H2,1-2H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.155 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -5.6457	SlogP: 4.61567	Reactive groups: 0

Topological Properties
Globularity: 0.0495692	Sterimol/B1: 2.69132	Sterimol/B2: 4.12417	Sterimol/B3: 4.59704
Sterimol/B4: 5.22524	Sterimol/L: 18.6725

Surface and Volume Properties
Accessible surface: 580.919	Positive charged surface: 357.21	Negative charged surface: 223.709	Volume: 309
Hydrophobic surface: 506.766	Hydrophilic surface: 74.153

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.