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MMsINC code: MMs02011370

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+]1CCCCC1)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H27N3O2/c1-15-18(16-9-4-5-10-17(16)22(15)2)19(24)20(25)21-11-8-14-23-12-6-3-7-13-23/h4-5,9-10H,3,6-8,11-14H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6619 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -3.18908	SlogP: 1.60372	Reactive groups: 0

Topological Properties
Globularity: 0.0367179	Sterimol/B1: 1.969	Sterimol/B2: 3.69229	Sterimol/B3: 4.107
Sterimol/B4: 8.58493	Sterimol/L: 19.3496

Surface and Volume Properties
Accessible surface: 648.228	Positive charged surface: 475.628	Negative charged surface: 167.871	Volume: 353.375
Hydrophobic surface: 551.632	Hydrophilic surface: 96.596

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02011369
IFLAB-ZINC04062696