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MMsINC code: MMs01188765

Type: Ionized
Formula: C₂₀H₃₁N₄O+

SMILES:

O=C(N(Cc1nccn1Cc1ccccc1)CC[NH+](C)C)CC(C)C

InChI:

InChI=1/C20H30N4O/c1-17(2)14-20(25)24(13-12-22(3)4)16-19-21-10-11-23(19)15-18-8-6-5-7-9-18/h5-11,17H,12-16H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4668 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -2.63604	SlogP: 1.9834	Reactive groups: 0

Topological Properties
Globularity: 0.203508	Sterimol/B1: 2.42678	Sterimol/B2: 2.76039	Sterimol/B3: 5.73746
Sterimol/B4: 8.27069	Sterimol/L: 13.599

Surface and Volume Properties
Accessible surface: 581.338	Positive charged surface: 459.457	Negative charged surface: 121.88	Volume: 374.75
Hydrophobic surface: 459.463	Hydrophilic surface: 121.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01188764
COMGENEX-ZINC06696874