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PUBCHEM-ZINC03305927

MMsINC code: MMs03011469

Type: Ionized
Formula: C₂₃H₂₈N₃O₃+

SMILES:

O(C(=O)C1CC[NH+](CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C23H27N3O3/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)24-22(27)15-25-12-10-16(11-13-25)23(28)29-2/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6564 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.5353	SlogP: 2.4872	Reactive groups: 0

Topological Properties
Globularity: 0.0405691	Sterimol/B1: 2.1243	Sterimol/B2: 4.16052	Sterimol/B3: 5.46166
Sterimol/B4: 7.10558	Sterimol/L: 20.4287

Surface and Volume Properties
Accessible surface: 704.109	Positive charged surface: 490.912	Negative charged surface: 201.803	Volume: 394.625
Hydrophobic surface: 587.343	Hydrophilic surface: 116.766

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:

MMs03011468
PUBCHEM-ZINC03305927