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CHEMDIV-ZINC03045788

MMsINC code: MMs00907674

Type: Ionized
Formula: C₂₆H₃₄N₃O₂+

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC(C[NH+](CC)CC)C

InChI:

InChI=1/C26H33N3O2/c1-5-29(6-2)18-19(4)17-27-26(30)23-16-25(28-24-11-9-8-10-22(23)24)20-12-14-21(15-13-20)31-7-3/h8-16,19H,5-7,17-18H2,1-4H3,(H,27,30)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.019 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.577 g/mol	logS: -5.82378	SlogP: 3.5911	Reactive groups: 0

Topological Properties
Globularity: 0.0443116	Sterimol/B1: 2.05616	Sterimol/B2: 5.31059	Sterimol/B3: 5.55911
Sterimol/B4: 11.2852	Sterimol/L: 18.9943

Surface and Volume Properties
Accessible surface: 788.208	Positive charged surface: 531.438	Negative charged surface: 246.537	Volume: 447.625
Hydrophobic surface: 635.627	Hydrophilic surface: 152.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00907673
CHEMDIV-ZINC03045788