MMsINC Database Search


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MMsINC code: MMs02498577

Type: Ionized
Formula: C₂₀H₂₀N₅O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c4ncccc4ccc3nc2ccc1

InChI:

InChI=1/C20H19N5O/c1-25(2)12-11-22-20(26)14-6-3-7-15-18(14)24-19-16(23-15)9-8-13-5-4-10-21-17(13)19/h3-10H,11-12H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.025 kcal/mol

Physical Properties
Molecular Weight: 346.414 g/mol	logS: -3.10773	SlogP: 1.2055	Reactive groups: 0

Topological Properties
Globularity: 0.0423566	Sterimol/B1: 2.27457	Sterimol/B2: 4.82202	Sterimol/B3: 5.7126
Sterimol/B4: 8.43028	Sterimol/L: 15.2475

Surface and Volume Properties
Accessible surface: 604.872	Positive charged surface: 436.823	Negative charged surface: 162.573	Volume: 338.125
Hydrophobic surface: 458.573	Hydrophilic surface: 146.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs02498576
NCID-ZINC05808523