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MMsINC code: MMs02783988

Type: Ionized
Formula: C₂₂H₂₉N₂O₃+

SMILES:

O(C)c1cccc(C[NH+]2CCC(CC2)C(=O)NCCc2ccccc2)c1O

InChI:

InChI=1/C22H28N2O3/c1-27-20-9-5-8-19(21(20)25)16-24-14-11-18(12-15-24)22(26)23-13-10-17-6-3-2-4-7-17/h2-9,18,25H,10-16H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8786 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -3.23117	SlogP: 1.82097	Reactive groups: 0

Topological Properties
Globularity: 0.0483509	Sterimol/B1: 2.21932	Sterimol/B2: 2.99766	Sterimol/B3: 4.88608
Sterimol/B4: 8.5249	Sterimol/L: 20.0978

Surface and Volume Properties
Accessible surface: 691.255	Positive charged surface: 507.51	Negative charged surface: 183.745	Volume: 382.375
Hydrophobic surface: 604.856	Hydrophilic surface: 86.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02783987
PUBCHEM-ZINC01179418