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MMsINC code: MMs02039162

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(Nc1ccccc1C)C[NH+]1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O/c1-15-6-2-3-7-17(15)22-20(26)14-25-12-10-16(11-13-25)21-23-18-8-4-5-9-19(18)24-21/h2-9,16H,10-14H2,1H3,(H,22,26)(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8243 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.12877	SlogP: 2.27232	Reactive groups: 0

Topological Properties
Globularity: 0.0289883	Sterimol/B1: 2.76367	Sterimol/B2: 3.1168	Sterimol/B3: 4.08986
Sterimol/B4: 6.79901	Sterimol/L: 20.8304

Surface and Volume Properties
Accessible surface: 652.297	Positive charged surface: 431.319	Negative charged surface: 220.978	Volume: 357.875
Hydrophobic surface: 563.47	Hydrophilic surface: 88.827

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02039161
IFLAB-ZINC04315056