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MMsINC code: MMs02640241

Type: Ionized
Formula: C₂₀H₂₇N₄O+

SMILES:

O=C(N1CCCC1)c1c2c(cccc2)c(nc1)N1CC[NH+](CC1)CC

InChI:

InChI=1/C20H26N4O/c1-2-22-11-13-23(14-12-22)19-17-8-4-3-7-16(17)18(15-21-19)20(25)24-9-5-6-10-24/h3-4,7-8,15H,2,5-6,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.389 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -3.18536	SlogP: 1.1956	Reactive groups: 0

Topological Properties
Globularity: 0.0725265	Sterimol/B1: 2.85996	Sterimol/B2: 4.08495	Sterimol/B3: 4.33912
Sterimol/B4: 6.93523	Sterimol/L: 18.5118

Surface and Volume Properties
Accessible surface: 612.287	Positive charged surface: 470.821	Negative charged surface: 135.489	Volume: 349
Hydrophobic surface: 514.883	Hydrophilic surface: 97.404

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

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Parent related molecule:

MMs02640240
PUBCHEM-ZINC00212635