MMsINC Database Search


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MMsINC code: MMs03432327

Type: Neutral
Formula: C₁₉H₂₄N₅O₂+

SMILES:

O=C1N(CC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C19H23N5O2/c1-4-13-7-9-14(10-8-13)23-11-6-12-24-15-16(20-18(23)24)21(3)19(26)22(5-2)17(15)25/h7-10H,4-6,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.4792 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.68391	SlogP: 2.70467	Reactive groups: 0

Topological Properties
Globularity: 0.0523142	Sterimol/B1: 3.10883	Sterimol/B2: 3.47508	Sterimol/B3: 3.77156
Sterimol/B4: 8.47976	Sterimol/L: 17.4726

Surface and Volume Properties
Accessible surface: 618.205	Positive charged surface: 465.433	Negative charged surface: 152.772	Volume: 345.625
Hydrophobic surface: 481.292	Hydrophilic surface: 136.913

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.