MMsINC Database Search


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MMsINC code: MMs03354578

Type: Neutral
Formula: C₁₈H₂₂N₅O₃+

SMILES:

O=C1N(CCCO)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccccc1)C

InChI:

InChI=1/C18H21N5O3/c1-20-15-14(16(25)23(18(20)26)11-6-12-24)22-10-5-9-21(17(22)19-15)13-7-3-2-4-8-13/h2-4,7-8,24H,5-6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3748 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -3.36679	SlogP: 1.5048	Reactive groups: 0

Topological Properties
Globularity: 0.0562675	Sterimol/B1: 2.06136	Sterimol/B2: 3.42645	Sterimol/B3: 3.71197
Sterimol/B4: 8.96747	Sterimol/L: 17.9631

Surface and Volume Properties
Accessible surface: 601.601	Positive charged surface: 454.634	Negative charged surface: 146.967	Volume: 335.625
Hydrophobic surface: 461.204	Hydrophilic surface: 140.397

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.