MMsINC Database Search


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MMsINC code: MMs03580556

Type: Neutral
Formula: C₁₉H₂₂N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)cc(n3CCCCO)-c1ccccc1)C

InChI:

InChI=1/C19H21N5O3/c1-21-16-15(17(26)22(2)19(21)27)24-12-14(13-8-4-3-5-9-13)23(18(24)20-16)10-6-7-11-25/h3-5,8-9,12,25H,6-7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3584 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -3.94701	SlogP: 1.9026	Reactive groups: 0

Topological Properties
Globularity: 0.0409357	Sterimol/B1: 2.55933	Sterimol/B2: 3.26421	Sterimol/B3: 3.98203
Sterimol/B4: 9.54962	Sterimol/L: 15.3023

Surface and Volume Properties
Accessible surface: 616.626	Positive charged surface: 467.049	Negative charged surface: 149.577	Volume: 344.125
Hydrophobic surface: 430.14	Hydrophilic surface: 186.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.