MMsINC Database Search


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MMsINC code: MMs00652309

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.832 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -5.62755	SlogP: 2.16354	Reactive groups: 0

Topological Properties
Globularity: 0.0482193	Sterimol/B1: 2.35662	Sterimol/B2: 3.37578	Sterimol/B3: 4.3568
Sterimol/B4: 11.4423	Sterimol/L: 18.804

Surface and Volume Properties
Accessible surface: 707.103	Positive charged surface: 490.87	Negative charged surface: 207.402	Volume: 403.375
Hydrophobic surface: 615.408	Hydrophilic surface: 91.695

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:

MMs00652308
CHEMBRIDGE-ZINC01021570