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MMsINC code: MMs02345778

Type: Ionized
Formula: C₁₈H₂₅N₂O₃+

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C(O)C)CC[NH+](CC)CC

InChI:

InChI=1/C18H24N2O3/c1-4-20(5-2)10-11-23-18(22)15-12-17(13(3)21)19-16-9-7-6-8-14(15)16/h6-9,12-13,21H,4-5,10-11H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8475 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -3.13422	SlogP: 1.4651	Reactive groups: 0

Topological Properties
Globularity: 0.154225	Sterimol/B1: 3.59246	Sterimol/B2: 5.05139	Sterimol/B3: 5.17508
Sterimol/B4: 6.92066	Sterimol/L: 13.7151

Surface and Volume Properties
Accessible surface: 607.437	Positive charged surface: 424.89	Negative charged surface: 176.499	Volume: 328.125
Hydrophobic surface: 446.171	Hydrophilic surface: 161.266

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02345777
NCID-ZINC01720876