MMsINC Database Search


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MMsINC code: MMs00571673

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C(Nc1cc(ccc1)CCc1ncccc1)CCCC(=O)[O-]

InChI:

InChI=1/C18H20N2O3/c21-17(8-4-9-18(22)23)20-16-7-3-5-14(13-16)10-11-15-6-1-2-12-19-15/h1-3,5-7,12-13H,4,8-11H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9557 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -2.56805	SlogP: 1.72544	Reactive groups: 0

Topological Properties
Globularity: 0.0151999	Sterimol/B1: 2.52758	Sterimol/B2: 3.2096	Sterimol/B3: 4.39971
Sterimol/B4: 6.58737	Sterimol/L: 20.1287

Surface and Volume Properties
Accessible surface: 607.168	Positive charged surface: 373.271	Negative charged surface: 233.897	Volume: 311
Hydrophobic surface: 453.237	Hydrophilic surface: 153.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00571672
CHEMBLOCK-ZINC04708832