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MMsINC code: MMs00895399

Type: Ionized
Formula: C₂₀H₃₀N₃O₃+

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCC[NH+]1CCCC1

InChI:

InChI=1/C20H29N3O3/c1-26-18-7-5-16(6-8-18)14-23-15-17(13-19(23)24)20(25)21-9-4-12-22-10-2-3-11-22/h5-8,17H,2-4,9-15H2,1H3,(H,21,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7334 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -2.06286	SlogP: 0.4951	Reactive groups: 0

Topological Properties
Globularity: 0.0767473	Sterimol/B1: 2.52117	Sterimol/B2: 3.08354	Sterimol/B3: 5.08539
Sterimol/B4: 9.40472	Sterimol/L: 17.8366

Surface and Volume Properties
Accessible surface: 682.143	Positive charged surface: 540.852	Negative charged surface: 141.291	Volume: 370.625
Hydrophobic surface: 557.225	Hydrophilic surface: 124.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00895398
CHEMDIV-ZINC02940819