MMsINC Database Search


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MMsINC code: MMs02792544

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)CCc1ccc(cc1)-c1ccc(NCC)cc1

InChI:

InChI=1/C17H19NO2/c1-2-18-16-10-8-15(9-11-16)14-6-3-13(4-7-14)5-12-17(19)20/h3-4,6-11,18H,2,5,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2687 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.84772	SlogP: 3.80257	Reactive groups: 0

Topological Properties
Globularity: 0.0210739	Sterimol/B1: 3.07443	Sterimol/B2: 3.12749	Sterimol/B3: 3.2264
Sterimol/B4: 4.38562	Sterimol/L: 19.4017

Surface and Volume Properties
Accessible surface: 541.91	Positive charged surface: 322.788	Negative charged surface: 207.154	Volume: 276.875
Hydrophobic surface: 400.03	Hydrophilic surface: 141.88

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02792545
PUBCHEM-ZINC01260177