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MMsINC code: MMs03549443

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C24H27N3O2/c1-2-18-7-9-19(10-8-18)23-17-21(20-5-3-4-6-22(20)26-23)24(28)25-11-12-27-13-15-29-16-14-27/h3-10,17H,2,11-16H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.714 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.66885	SlogP: 2.10907	Reactive groups: 0

Topological Properties
Globularity: 0.0478627	Sterimol/B1: 2.20371	Sterimol/B2: 3.16394	Sterimol/B3: 4.47287
Sterimol/B4: 12.0612	Sterimol/L: 18.513

Surface and Volume Properties
Accessible surface: 717.235	Positive charged surface: 502.538	Negative charged surface: 205.063	Volume: 401.75
Hydrophobic surface: 604.396	Hydrophilic surface: 112.839

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:

MMs03549442
PUBCHEM-ZINC06124427