MMsINC Database Search


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MMsINC code: MMs03704393

Type: Neutral
Formula: C₂₁H₂₁N₄O₂+

SMILES:

O(CCn1c2c([n+](CC(=O)N)c1N)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N4O2/c22-20(26)14-25-18-10-4-3-9-17(18)24(21(25)23)12-13-27-19-11-5-7-15-6-1-2-8-16(15)19/h1-11,23H,12-14H2,(H2,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7705 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -5.89199	SlogP: 2.7613	Reactive groups: 0

Topological Properties
Globularity: 0.0899435	Sterimol/B1: 3.44205	Sterimol/B2: 3.86368	Sterimol/B3: 6.07656
Sterimol/B4: 6.52834	Sterimol/L: 18.1986

Surface and Volume Properties
Accessible surface: 645.46	Positive charged surface: 396.319	Negative charged surface: 238.07	Volume: 349.75
Hydrophobic surface: 465.744	Hydrophilic surface: 179.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.