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MMsINC code: MMs02162317

Type: Ionized
Formula: C₂₁H₂₉N₂O₃-

SMILES:

O=C(Nc1ccc(N2CCCCC2)cc1)CC1(CCCCC1)CC(=O)[O-]

InChI:

InChI=1/C21H30N2O3/c24-19(15-21(16-20(25)26)11-3-1-4-12-21)22-17-7-9-18(10-8-17)23-13-5-2-6-14-23/h7-10H,1-6,11-16H2,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7056 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -4.96449	SlogP: 3.096	Reactive groups: 0

Topological Properties
Globularity: 0.0742544	Sterimol/B1: 3.27171	Sterimol/B2: 3.90754	Sterimol/B3: 4.55856
Sterimol/B4: 5.93684	Sterimol/L: 17.7911

Surface and Volume Properties
Accessible surface: 631.535	Positive charged surface: 441.052	Negative charged surface: 190.483	Volume: 365.125
Hydrophobic surface: 509.064	Hydrophilic surface: 122.471

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:

MMs02162316
MAYBRIDGE-ZINC03873574