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CHEMDIV-ZINC02773687

MMsINC code: MMs00887897

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C24H27N3O2/c1-18-6-4-7-19(16-18)23-17-21(20-8-2-3-9-22(20)26-23)24(28)25-10-5-11-27-12-14-29-15-13-27/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2067 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.3554	SlogP: 2.24522	Reactive groups: 0

Topological Properties
Globularity: 0.0748874	Sterimol/B1: 2.91372	Sterimol/B2: 3.38277	Sterimol/B3: 5.54172
Sterimol/B4: 10.8919	Sterimol/L: 18.6799

Surface and Volume Properties
Accessible surface: 717.213	Positive charged surface: 502.209	Negative charged surface: 205.28	Volume: 400.375
Hydrophobic surface: 624.039	Hydrophilic surface: 93.174

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:

MMs00887896
CHEMDIV-ZINC02773687