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MMsINC code: MMs02899309

Type: Ionized
Formula: C₂₀H₃₁N₄O+

SMILES:

O1CC[NH+](CC1)CCc1nc(NCCCCCC)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5422 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -4.34861	SlogP: 2.07957	Reactive groups: 0

Topological Properties
Globularity: 0.0406206	Sterimol/B1: 3.24863	Sterimol/B2: 3.36631	Sterimol/B3: 3.43648
Sterimol/B4: 10.827	Sterimol/L: 18.4718

Surface and Volume Properties
Accessible surface: 693.25	Positive charged surface: 551.804	Negative charged surface: 135.752	Volume: 364
Hydrophobic surface: 590.942	Hydrophilic surface: 102.308

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:

MMs02899308
PUBCHEM-ZINC02548534