MMsINC Database Search


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MMsINC code: MMs00355389

Type: Neutral
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O1CC[N+](CC1)(CC(=O)NNc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C20H22N4O2/c1-24(10-12-26-13-11-24)14-19(25)22-23-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9H,10-14H2,1H3,(H-,21,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.512 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.77847	SlogP: 2.3079	Reactive groups: 0

Topological Properties
Globularity: 0.0334603	Sterimol/B1: 1.969	Sterimol/B2: 4.64914	Sterimol/B3: 6.14385
Sterimol/B4: 6.19046	Sterimol/L: 16.6503

Surface and Volume Properties
Accessible surface: 590.178	Positive charged surface: 406.632	Negative charged surface: 173.846	Volume: 337
Hydrophobic surface: 487.321	Hydrophilic surface: 102.857

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.