MMsINC Database Search


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MMsINC code: MMs02579622

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)c1ccccc1Nc1ccc(cc1)CCCC

InChI:

InChI=1/C17H19NO2/c1-2-3-6-13-9-11-14(12-10-13)18-16-8-5-4-7-15(16)17(19)20/h4-5,7-12,18H,2-3,6H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9019 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.99418	SlogP: 4.47097	Reactive groups: 0

Topological Properties
Globularity: 0.0859355	Sterimol/B1: 3.34476	Sterimol/B2: 3.50673	Sterimol/B3: 3.72054
Sterimol/B4: 5.23723	Sterimol/L: 16.0649

Surface and Volume Properties
Accessible surface: 536.669	Positive charged surface: 349.122	Negative charged surface: 187.546	Volume: 279.625
Hydrophobic surface: 418.573	Hydrophilic surface: 118.096

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

MMs02579623
OTAVA-ZINC02087933