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PUBCHEM-ZINC02002133

MMsINC code: MMs02844087

Type: Ionized
Formula: C₂₂H₃₀N₃O₃+

SMILES:

O(CC[NH+](C)C)c1ccc(cc1)CC(NC(=O)c1ccccc1)C(=O)NCC

InChI:

InChI=1/C22H29N3O3/c1-4-23-22(27)20(24-21(26)18-8-6-5-7-9-18)16-17-10-12-19(13-11-17)28-15-14-25(2)3/h5-13,20H,4,14-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5134 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -3.78404	SlogP: 0.68707	Reactive groups: 0

Topological Properties
Globularity: 0.0717833	Sterimol/B1: 2.26529	Sterimol/B2: 3.319	Sterimol/B3: 4.55915
Sterimol/B4: 12.059	Sterimol/L: 18.6021

Surface and Volume Properties
Accessible surface: 735.475	Positive charged surface: 534.362	Negative charged surface: 201.112	Volume: 403.875
Hydrophobic surface: 591.919	Hydrophilic surface: 143.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02844086
PUBCHEM-ZINC02002133