MMsINC Database Search


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MMsINC code: MMs01379952

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O=C(C)c1ccc(N2CC[NH+](CC2)CC(=O)Nc2cc3CCCc3cc2)cc1

InChI:

InChI=1/C23H27N3O2/c1-17(27)18-6-9-22(10-7-18)26-13-11-25(12-14-26)16-23(28)24-21-8-5-19-3-2-4-20(19)15-21/h5-10,15H,2-4,11-14,16H2,1H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.637 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -5.00435	SlogP: 1.72144	Reactive groups: 0

Topological Properties
Globularity: 0.0341647	Sterimol/B1: 3.66028	Sterimol/B2: 3.82717	Sterimol/B3: 4.31263
Sterimol/B4: 4.91045	Sterimol/L: 23.5845

Surface and Volume Properties
Accessible surface: 692.26	Positive charged surface: 485.597	Negative charged surface: 206.662	Volume: 387.25
Hydrophobic surface: 581.937	Hydrophilic surface: 110.323

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01379951
ENAMINE-ZINC03336202