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PUBCHEM-ZINC03812298

MMsINC code: MMs03076937

Type: Ionized
Formula: C₁₉H₂₅N₂O₃+

SMILES:

O(C(=O)C1(Cc2c(NC1=O)cccc2)C)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C19H24N2O3/c1-19(11-12-5-3-4-6-16(12)20-17(19)22)18(23)24-15-9-13-7-8-14(10-15)21(13)2/h3-6,13-15H,7-11H2,1-2H3,(H,20,22)/p+1/t13-,14+,15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3434 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -3.11552	SlogP: 0.93877	Reactive groups: 0

Topological Properties
Globularity: 0.132981	Sterimol/B1: 2.04619	Sterimol/B2: 4.04627	Sterimol/B3: 4.19796
Sterimol/B4: 8.2646	Sterimol/L: 14.6698

Surface and Volume Properties
Accessible surface: 561.124	Positive charged surface: 403.694	Negative charged surface: 157.43	Volume: 327.375
Hydrophobic surface: 445.833	Hydrophilic surface: 115.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03076936
PUBCHEM-ZINC03812298