MMsINC Database Search


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MMsINC code: MMs03392427

Type: Neutral
Formula: C₁₉H₂₂N₅O₃+

SMILES:

O=C1N(CCCO)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccccc1C)C)C

InChI:

InChI=1/C19H21N5O3/c1-12-7-4-5-8-14(12)24-13(2)11-23-15-16(20-18(23)24)21(3)19(27)22(17(15)26)9-6-10-25/h4-5,7-8,11,25H,6,9-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6826 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -3.64778	SlogP: 1.55534	Reactive groups: 0

Topological Properties
Globularity: 0.0779959	Sterimol/B1: 2.25916	Sterimol/B2: 4.98065	Sterimol/B3: 5.82115
Sterimol/B4: 6.06043	Sterimol/L: 18.1405

Surface and Volume Properties
Accessible surface: 626.332	Positive charged surface: 456.605	Negative charged surface: 169.728	Volume: 345.875
Hydrophobic surface: 461.635	Hydrophilic surface: 164.697

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.