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PUBCHEM-ZINC06255976

MMsINC code: MMs03641428

Type: Ionized
Formula: C₂₀H₃₂N₃O₃+

SMILES:

O(C(=O)C(NC(=O)NC1CC[NH+](CC1)Cc1ccccc1)CC(C)C)C

InChI:

InChI=1/C20H31N3O3/c1-15(2)13-18(19(24)26-3)22-20(25)21-17-9-11-23(12-10-17)14-16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3,(H2,21,22,25)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5323 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -3.7657	SlogP: 1.3872	Reactive groups: 1

Topological Properties
Globularity: 0.0671383	Sterimol/B1: 2.47414	Sterimol/B2: 3.72087	Sterimol/B3: 4.3206
Sterimol/B4: 8.88419	Sterimol/L: 18.2357

Surface and Volume Properties
Accessible surface: 697.431	Positive charged surface: 519.951	Negative charged surface: 177.481	Volume: 382.25
Hydrophobic surface: 559.517	Hydrophilic surface: 137.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03641427
PUBCHEM-ZINC06255976