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MMsINC code: MMs00082162

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O1CC[NH+](CC1)CCNc1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4537 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.5667	SlogP: 1.93222	Reactive groups: 0

Topological Properties
Globularity: 0.0257291	Sterimol/B1: 2.96013	Sterimol/B2: 3.25042	Sterimol/B3: 3.32741
Sterimol/B4: 10.6718	Sterimol/L: 17.1285

Surface and Volume Properties
Accessible surface: 647	Positive charged surface: 454.792	Negative charged surface: 182.507	Volume: 361
Hydrophobic surface: 563.142	Hydrophilic surface: 83.858

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:

MMs00082161
ASINEX-ZINC00144303