MMsINC Database Search


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MMsINC code: MMs03400290

Type: Neutral
Formula: C₁₉H₂₉NO₂

SMILES:

O(C(=O)CC)C1(CCN(CC1)CCCC)c1ccccc1C

InChI:

InChI=1/C19H29NO2/c1-4-6-13-20-14-11-19(12-15-20,22-18(21)5-2)17-10-8-7-9-16(17)3/h7-10H,4-6,11-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3887 kcal/mol

Physical Properties
Molecular Weight: 303.446 g/mol	logS: -3.94413	SlogP: 4.35092	Reactive groups: 1

Topological Properties
Globularity: 0.148714	Sterimol/B1: 3.36783	Sterimol/B2: 4.41178	Sterimol/B3: 5.0282
Sterimol/B4: 6.4658	Sterimol/L: 16.0452

Surface and Volume Properties
Accessible surface: 579.477	Positive charged surface: 420.091	Negative charged surface: 159.386	Volume: 326.125
Hydrophobic surface: 525.55	Hydrophilic surface: 53.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03400291
PUBCHEM-ZINC05821257