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MMsINC code: MMs00986695

Type: Ionized
Formula: C₂₁H₃₀N₃O₃+

SMILES:

O(CCCC(=O)NCCC[NH+]1CCCC1)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H29N3O3/c1-23-18-9-3-2-8-17(18)19(16-21(23)26)27-15-6-10-20(25)22-11-7-14-24-12-4-5-13-24/h2-3,8-9,16H,4-7,10-15H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1131 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.07952	SlogP: 0.9857	Reactive groups: 0

Topological Properties
Globularity: 0.0117152	Sterimol/B1: 3.11426	Sterimol/B2: 3.15351	Sterimol/B3: 3.45344
Sterimol/B4: 7.43627	Sterimol/L: 23.1546

Surface and Volume Properties
Accessible surface: 715.135	Positive charged surface: 552.374	Negative charged surface: 162.76	Volume: 382.5
Hydrophobic surface: 592.914	Hydrophilic surface: 122.221

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

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:

MMs00986694
CHEMDIV-ZINC05067750