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PUBCHEM-ZINC06530165

MMsINC code: MMs03785577

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O=C1NCCCN(CCCC[NH2+]C(C1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0793 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -3.74411	SlogP: 2.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0743404	Sterimol/B1: 2.67555	Sterimol/B2: 3.74675	Sterimol/B3: 3.85226
Sterimol/B4: 7.3136	Sterimol/L: 18.9066

Surface and Volume Properties
Accessible surface: 648.18	Positive charged surface: 431.893	Negative charged surface: 216.288	Volume: 397.625
Hydrophobic surface: 557.005	Hydrophilic surface: 91.175

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

MMs03785576
PUBCHEM-ZINC06530165