MMsINC Database Search


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MMsINC code: MMs03340995

Type: Neutral
Formula: C₂₂H₂₆N₅O₂+

SMILES:

O=C(Nc1cc2[nH]c([n+](c2cc1)C)CN1CCN(CC1)C(=O)C)c1ccccc1

InChI:

InChI=1/C22H25N5O2/c1-16(28)27-12-10-26(11-13-27)15-21-24-19-14-18(8-9-20(19)25(21)2)23-22(29)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,23,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.383 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -3.57024	SlogP: 2.5344	Reactive groups: 0

Topological Properties
Globularity: 0.0303925	Sterimol/B1: 1.9829	Sterimol/B2: 2.4528	Sterimol/B3: 4.56133
Sterimol/B4: 8.70959	Sterimol/L: 21.1148

Surface and Volume Properties
Accessible surface: 680.142	Positive charged surface: 475.614	Negative charged surface: 204.528	Volume: 386.125
Hydrophobic surface: 540.335	Hydrophilic surface: 139.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.