MMsINC Database Search


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MMsINC code: MMs02248095

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)C(NCCCC)C(O)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-3-4-14-20-18(15-10-12-17(22-2)13-11-15)19(21)16-8-6-5-7-9-16/h5-13,18-21H,3-4,14H2,1-2H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6713 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.78532	SlogP: 4.0506	Reactive groups: 0

Topological Properties
Globularity: 0.136028	Sterimol/B1: 2.35357	Sterimol/B2: 3.38298	Sterimol/B3: 4.11751
Sterimol/B4: 10.222	Sterimol/L: 15.9691

Surface and Volume Properties
Accessible surface: 585.273	Positive charged surface: 406.178	Negative charged surface: 179.094	Volume: 319.75
Hydrophobic surface: 520.205	Hydrophilic surface: 65.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02248096
NCID-ZINC01593697