MMsINC Database Search


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MMsINC code: MMs03351652

Type: Neutral
Formula: C₂₀H₂₂N₅O₂+

SMILES:

O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)cc(n3-c1ccc(cc1)C)C)C

InChI:

InChI=1/C20H21N5O2/c1-12(2)10-24-18(26)16-17(22(5)20(24)27)21-19-23(16)11-14(4)25(19)15-8-6-13(3)7-9-15/h6-9,11H,1,10H2,2-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7162 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -4.47518	SlogP: 2.74904	Reactive groups: 0

Topological Properties
Globularity: 0.0522856	Sterimol/B1: 3.20255	Sterimol/B2: 3.82951	Sterimol/B3: 4.07111
Sterimol/B4: 7.01151	Sterimol/L: 17.8508

Surface and Volume Properties
Accessible surface: 628.74	Positive charged surface: 438.492	Negative charged surface: 190.248	Volume: 350.5
Hydrophobic surface: 482.868	Hydrophilic surface: 145.872

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.