MMsINC Database Search


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MMsINC code: MMs02846974

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

O(C)c1ccccc1CCCNC\C=C\c1ccccc1

InChI:

InChI=1/C19H23NO/c1-21-19-14-6-5-12-18(19)13-8-16-20-15-7-11-17-9-3-2-4-10-17/h2-7,9-12,14,20H,8,13,15-16H2,1H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4216 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -3.71272	SlogP: 3.93077	Reactive groups: 0

Topological Properties
Globularity: 0.0588557	Sterimol/B1: 2.21816	Sterimol/B2: 3.23739	Sterimol/B3: 4.52723
Sterimol/B4: 6.9349	Sterimol/L: 18.6377

Surface and Volume Properties
Accessible surface: 607.847	Positive charged surface: 407.123	Negative charged surface: 200.724	Volume: 310.25
Hydrophobic surface: 570.743	Hydrophilic surface: 37.104

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

MMs02846975
PUBCHEM-ZINC02007227