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MMsINC code: MMs02916008

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.186 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.3141	SlogP: 2.16354	Reactive groups: 0

Topological Properties
Globularity: 0.0448884	Sterimol/B1: 2.33759	Sterimol/B2: 3.42787	Sterimol/B3: 3.83059
Sterimol/B4: 11.0677	Sterimol/L: 19.0676

Surface and Volume Properties
Accessible surface: 703.055	Positive charged surface: 488.312	Negative charged surface: 209.899	Volume: 400.5
Hydrophobic surface: 613.541	Hydrophilic surface: 89.514

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:

MMs02916007
PUBCHEM-ZINC02748274