MMsINC Database Search


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MMsINC code: MMs03432406

Type: Neutral
Formula: C₁₉H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C

InChI:

InChI=1/C19H23N5O2/c1-5-13-6-8-14(9-7-13)23-10-12(2)11-24-15-16(20-18(23)24)21(3)19(26)22(4)17(15)25/h6-9,12H,5,10-11H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1427 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.55847	SlogP: 2.56057	Reactive groups: 0

Topological Properties
Globularity: 0.0553138	Sterimol/B1: 3.58485	Sterimol/B2: 3.70923	Sterimol/B3: 3.76288
Sterimol/B4: 8.95805	Sterimol/L: 16.3495

Surface and Volume Properties
Accessible surface: 615.483	Positive charged surface: 469.854	Negative charged surface: 145.629	Volume: 344.75
Hydrophobic surface: 472.632	Hydrophilic surface: 142.851

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.