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MMsINC code: MMs00772942

Type: Ionized
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O2/c1-17-6-8-18(9-7-17)22-16-20(19-4-2-3-5-21(19)25-22)23(27)24-10-11-26-12-14-28-15-13-26/h2-9,16H,10-15H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.073 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.15363	SlogP: 1.85512	Reactive groups: 0

Topological Properties
Globularity: 0.0481786	Sterimol/B1: 2.14241	Sterimol/B2: 3.77429	Sterimol/B3: 3.86006
Sterimol/B4: 11.551	Sterimol/L: 18.4013

Surface and Volume Properties
Accessible surface: 686.109	Positive charged surface: 475.517	Negative charged surface: 201.162	Volume: 382.75
Hydrophobic surface: 596.201	Hydrophilic surface: 89.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00772941
CHEMBRIDGE-ZINC04611761