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MMsINC code: MMs02853075

Type: Ionized
Formula: C₂₁H₂₉N₂O₃+

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C(OCCC[NH+](CC)CC)=O)C

InChI:

InChI=1/C21H28N2O3/c1-4-23(5-2)12-7-13-26-21(25)15-10-11-18-17(14-15)16-8-6-9-19(24)20(16)22(18)3/h10-11,14H,4-9,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9662 kcal/mol

Physical Properties
Molecular Weight: 357.474 g/mol	logS: -3.4056	SlogP: 2.52807	Reactive groups: 0

Topological Properties
Globularity: 0.0308587	Sterimol/B1: 1.97672	Sterimol/B2: 3.34995	Sterimol/B3: 5.43963
Sterimol/B4: 5.95809	Sterimol/L: 19.9452

Surface and Volume Properties
Accessible surface: 665.906	Positive charged surface: 492.789	Negative charged surface: 167.76	Volume: 367.625
Hydrophobic surface: 532.071	Hydrophilic surface: 133.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs02853074
PUBCHEM-ZINC02017258