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MMsINC code: MMs01807384

Type: Ionized
Formula: C₂₀H₂₈N₃O₃+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CC[NH+]1CCC(CC1)C)CC

InChI:

InChI=1/C20H27N3O3/c1-3-26-20(25)19-18(15-6-4-5-7-16(15)21-19)22-17(24)10-13-23-11-8-14(2)9-12-23/h4-7,14,21H,3,8-13H2,1-2H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3263 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.76352	SlogP: 1.988	Reactive groups: 0

Topological Properties
Globularity: 0.021048	Sterimol/B1: 2.57761	Sterimol/B2: 3.11798	Sterimol/B3: 3.44681
Sterimol/B4: 11.1308	Sterimol/L: 18.1433

Surface and Volume Properties
Accessible surface: 674.141	Positive charged surface: 490.359	Negative charged surface: 178.282	Volume: 362
Hydrophobic surface: 522.99	Hydrophilic surface: 151.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01807383
IBS-ZINC02222011