MMsINC Database Search


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MMsINC code: MMs03576246

Type: Neutral
Formula: C₁₉H₂₂N₅O₃+

SMILES:

O=C1N(CCCO)C(=O)N(c2[nH]c3[n+](c12)cc(n3Cc1ccccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6399 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -3.43135	SlogP: 1.57242	Reactive groups: 0

Topological Properties
Globularity: 0.115158	Sterimol/B1: 2.41525	Sterimol/B2: 2.4978	Sterimol/B3: 5.82413
Sterimol/B4: 8.35124	Sterimol/L: 16.7254

Surface and Volume Properties
Accessible surface: 620.166	Positive charged surface: 453.426	Negative charged surface: 166.74	Volume: 346.375
Hydrophobic surface: 448.263	Hydrophilic surface: 171.903

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.