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PUBCHEM-ZINC05650134

MMsINC code: MMs03336323

Type: Ionized
Formula: C₂₅H₃₇N₃O₂+2

SMILES:

O1CC[NH+](CC1)CC(NC(=O)C(c1ccccc1)c1ccccc1)C[NH+](CC)CC

InChI:

InChI=1/C25H35N3O2/c1-3-27(4-2)19-23(20-28-15-17-30-18-16-28)26-25(29)24(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-14,23-24H,3-4,15-20H2,1-2H3,(H,26,29)/p+2/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.469 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.59 g/mol	logS: -3.92784	SlogP: 0.1431	Reactive groups: 0

Topological Properties
Globularity: 0.245659	Sterimol/B1: 2.17824	Sterimol/B2: 4.29015	Sterimol/B3: 6.49356
Sterimol/B4: 8.41106	Sterimol/L: 14.0021

Surface and Volume Properties
Accessible surface: 680.315	Positive charged surface: 510.58	Negative charged surface: 169.735	Volume: 444.5
Hydrophobic surface: 595.389	Hydrophilic surface: 84.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs03336322
PUBCHEM-ZINC05650134