MMsINC Database Search


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MMsINC code: MMs03954393

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)CCC(=O)[O-]

InChI:

InChI=1/C18H18N2O3/c1-2-20-15-6-4-3-5-13(15)14-11-12(7-8-16(14)20)19-17(21)9-10-18(22)23/h3-8,11H,2,9-10H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2263 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.9649	SlogP: 2.5494	Reactive groups: 0

Topological Properties
Globularity: 0.0177817	Sterimol/B1: 2.10692	Sterimol/B2: 2.36463	Sterimol/B3: 3.44429
Sterimol/B4: 8.23983	Sterimol/L: 16.9186

Surface and Volume Properties
Accessible surface: 566.55	Positive charged surface: 311.209	Negative charged surface: 242.751	Volume: 296
Hydrophobic surface: 404.83	Hydrophilic surface: 161.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03954392
VITASM-ZINC04663261