MMsINC Database Search


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MMsINC code: MMs00849371

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

Oc1ccccc1-c1nc(N2CC[NH+](CC2)CC)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4O/c1-2-23-11-13-24(14-12-23)20-15-7-3-5-9-17(15)21-19(22-20)16-8-4-6-10-18(16)25/h3-10,25H,2,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7889 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.04635	SlogP: 1.7272	Reactive groups: 0

Topological Properties
Globularity: 0.0416741	Sterimol/B1: 2.94437	Sterimol/B2: 3.95318	Sterimol/B3: 4.53831
Sterimol/B4: 8.3336	Sterimol/L: 17.1708

Surface and Volume Properties
Accessible surface: 592.548	Positive charged surface: 398.16	Negative charged surface: 185.368	Volume: 338.375
Hydrophobic surface: 485.321	Hydrophilic surface: 107.227

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:

MMs00849370
CHEMDIV-ZINC00309978